(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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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 — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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 157214242) has the molecular formula C106H153N13O27 and a molecular weight of 2041.45 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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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	157214242
Molecular Formula	C106H153N13O27
Molecular Weight	2041.45 g/mol
Exact Mass	2040.10
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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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	CN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)[C@H]2O)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CO)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)C(C)C)Cc2ccccc21
InChI	InChI=1S/C106H153N13O27/c1-61(2)87(77(125)52-62(3)97(135)112-73(57-120)76(124)54-63-27-28-64-30-33-81-103(4,70(64)53-63)38-18-40-105(81,6)101(137)114-102(138)106(7)41-19-39-104(5)71-55-67(123)32-29-65(71)31-34-82(104)106)113-98(136)72(23-16-17-42-109-85(128)60-143-78-26-11-9-10-25-75-90(78)116-117-119(75)99-94(133)93(132)96(80(59-122)144-99)146-100-95(134)92(131)91(130)79(58-121)145-100)111-84(127)37-44-139-46-48-141-50-51-142-49-47-140-45-43-110-83(126)35-36-86(129)118-56-66-20-12-13-21-68(66)88(108-8)89(115-107)69-22-14-15-24-74(69)118/h12-15,20-22,24,27-29,32,53,55,61-62,72-73,78-82,87,91-96,99-100,108,115-117,120-123,130-134H,9-11,16-19,23,25-26,30-31,33-52,54,56-60,107H2,1-8H3,(H,109,128)(H,110,126)(H,111,127)(H,112,135)(H,113,136)(H,114,137,138)/b89-88-/t62-,72-,73+,78?,79-,80-,81-,82-,87+,91-,92+,93?,94-,95-,96-,99+,100-,103-,104-,105+,106+/m1/s1
InChIKey	ASFRQVOXOBDFFY-QJVYAOFXSA-N
XLogP	2.77
TPSA	579.41 Å²
H-Bond Donors	20
H-Bond Acceptors	33
Rotatable Bonds	48
Heavy Atoms	146
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.45
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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 with MolForge

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Related Compounds

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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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 157214242) 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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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 CN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)[C@H]2O)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CO)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)C(C)C)Cc2ccccc21.

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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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 ASFRQVOXOBDFFY-QJVYAOFXSA-N. The full InChI is InChI=1S/C106H153N13O27/c1-61(2)87(77(125)52-62(3)97(135)112-73(57-120)76(124)54-63-27-28-64-30-33-81-103(4,70(64)53-63)38-18-40-105(81,6)101(137)114-102(138)106(7)41-19-39-104(5)71-55-67(123)32-29-65(71)31-34-82(104)106)113-98(136)72(23-16-17-42-109-85(128)60-143-78-26-11-9-10-25-75-90(78)116-117-119(75)99-94(133)93(132)96(80(59-122)144-99)146-100-95(134)92(131)91(130)79(58-121)145-100)111-84(127)37-44-139-46-48-141-50-51-142-49-47-140-45-43-110-83(126)35-36-86(129)118-56-66-20-12-13-21-68(66)88(108-8)89(115-107)69-22-14-15-24-74(69)118/h12-15,20-22,24,27-29,32,53,55,61-62,72-73,78-82,87,91-96,99-100,108,115-117,120-123,130-134H,9-11,16-19,23,25-26,30-31,33-52,54,56-60,107H2,1-8H3,(H,109,128)(H,110,126)(H,111,127)(H,112,135)(H,113,136)(H,114,137,138)/b89-88-/t62-,72-,73+,78?,79-,80-,81-,82-,87+,91-,92+,93?,94-,95-,96-,99+,100-,103-,104-,105+,106+/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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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?

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-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]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 157214242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).