(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C107H152N12O27 — CID 158990535

About (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 158990535) has the molecular formula C107H152N12O27 and a molecular weight of 2038.45 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
• PubChem CID: 158990535
• Molecular Formula: C107H152N12O27
• Molecular Weight: 2038.45 g/mol
• Exact Mass: 2037.09
• IUPAC Name: (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)[C@H]1O)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C)c2ccccc21)C(=O)C[C@@H](C)C(=O)N[C@@H](CO)C(=O)Cc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2
• InChI: InChI=1S/C107H152N12O27/c1-62(2)88(79(126)53-63(3)98(135)110-75(58-120)78(125)55-64-29-30-65-32-36-83-104(4,72(65)54-64)40-19-42-106(83,6)102(137)112-103(138)107(7)43-20-41-105(5)73-56-69(124)34-31-66(73)33-37-84(105)107)111-99(136)74(25-16-17-44-108-86(128)61-143-80-28-11-9-10-27-77-90(80)114-116-119(77)100-95(133)94(132)97(82(60-122)144-100)146-101-96(134)93(131)92(130)81(59-121)145-101)109-85(127)39-46-140-48-50-142-52-51-141-49-47-139-45-18-22-68(123)35-38-87(129)118-57-67-21-12-13-23-70(67)91-89(113-115-117(91)8)71-24-14-15-26-76(71)118/h12-15,21,23-24,26,29-31,34,54,56,62-63,74-75,80-84,88,92-97,100-101,113-116,120-122,124,130-134H,9-11,16-20,22,25,27-28,32-33,35-53,55,57-61H2,1-8H3,(H,108,128)(H,109,127)(H,110,135)(H,111,136)(H,112,137,138)/t63-,74-,75+,80?,81-,82-,83-,84-,88+,92-,93+,94?,95-,96-,97-,100+,101-,104-,105-,106+,107+/m1/s1
• InChIKey: DYGXXKUVANOBPW-ZEWXNLRESA-N
• XLogP: 4.27
• TPSA: 544.60 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 47
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.45
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 158990535) is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

What is the SMILES notation for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The canonical SMILES for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)[C@H]1O)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C)c2ccccc21)C(=O)C[C@@H](C)C(=O)N[C@@H](CO)C(=O)Cc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2.

What is the InChIKey of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The InChIKey is DYGXXKUVANOBPW-ZEWXNLRESA-N. The full InChI is InChI=1S/C107H152N12O27/c1-62(2)88(79(126)53-63(3)98(135)110-75(58-120)78(125)55-64-29-30-65-32-36-83-104(4,72(65)54-64)40-19-42-106(83,6)102(137)112-103(138)107(7)43-20-41-105(5)73-56-69(124)34-31-66(73)33-37-84(105)107)111-99(136)74(25-16-17-44-108-86(128)61-143-80-28-11-9-10-27-77-90(80)114-116-119(77)100-95(133)94(132)97(82(60-122)144-100)146-101-96(134)93(131)92(130)81(59-121)145-101)109-85(127)39-46-140-48-50-142-52-51-141-49-47-139-45-18-22-68(123)35-38-87(129)118-57-67-21-12-13-23-70(67)91-89(113-115-117(91)8)71-24-14-15-26-76(71)118/h12-15,21,23-24,26,29-31,34,54,56,62-63,74-75,80-84,88,92-97,100-101,113-116,120-122,124,130-134H,9-11,16-20,22,25,27-28,32-33,35-53,55,57-61H2,1-8H3,(H,108,128)(H,109,127)(H,110,135)(H,111,136)(H,112,137,138)/t63-,74-,75+,80?,81-,82-,83-,84-,88+,92-,93+,94?,95-,96-,97-,100+,101-,104-,105-,106+,107+/m1/s1.

What are the key properties of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 2038.45 g/mol, XLogP of 4.27, 47 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[(3S)-3-[[(2R,5S)-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-hydroxy-2-oxobutyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 158990535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).