[(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

C101H175N9O32 — CID 73352869

About [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

[(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (PubChem CID 73352869) has the molecular formula C101H175N9O32 and a molecular weight of 2027.54 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
• PubChem CID: 73352869
• Molecular Formula: C101H175N9O32
• Molecular Weight: 2027.54 g/mol
• Exact Mass: 2026.23
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)C(=O)NCCCC(=O)NCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C101H175N9O32/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-85(122)139-69-39-44-99(3)68(59-69)35-36-70-72-38-37-71(100(72,4)45-40-73(70)99)67(2)95(132)108-46-26-33-80(117)109-60-84(121)110-101(64-133-56-41-81(118)105-50-27-47-102-77(114)30-20-23-53-136-96-92(129)89(126)86(123)74(61-111)140-96,65-134-57-42-82(119)106-51-28-48-103-78(115)31-21-24-54-137-97-93(130)90(127)87(124)75(62-112)141-97)66-135-58-43-83(120)107-52-29-49-104-79(116)32-22-25-55-138-98-94(131)91(128)88(125)76(63-113)142-98/h12-13,35,67,69-76,86-94,96-98,111-113,123-131H,5-11,14-34,36-66H2,1-4H3,(H,102,114)(H,103,115)(H,104,116)(H,105,118)(H,106,119)(H,107,120)(H,108,132)(H,109,117)(H,110,121)/b13-12-/t67?,69-,70-,71+,72-,73-,74+,75+,76+,86-,87-,88-,89+,90+,91+,92+,93+,94+,96+,97+,98+,99-,100+/m0/s1
• InChIKey: NABDSXRXCYTKEF-NNLXVNSVSA-N
• XLogP: 2.07
• TPSA: 614.03 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 32
• Rotatable Bonds: 73
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.54
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (CID 73352869) is [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)C(=O)NCCCC(=O)NCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

The InChIKey is NABDSXRXCYTKEF-NNLXVNSVSA-N. The full InChI is InChI=1S/C101H175N9O32/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-85(122)139-69-39-44-99(3)68(59-69)35-36-70-72-38-37-71(100(72,4)45-40-73(70)99)67(2)95(132)108-46-26-33-80(117)109-60-84(121)110-101(64-133-56-41-81(118)105-50-27-47-102-77(114)30-20-23-53-136-96-92(129)89(126)86(123)74(61-111)140-96,65-134-57-42-82(119)106-51-28-48-103-78(115)31-21-24-54-137-97-93(130)90(127)87(124)75(62-112)141-97)66-135-58-43-83(120)107-52-29-49-104-79(116)32-22-25-55-138-98-94(131)91(128)88(125)76(63-113)142-98/h12-13,35,67,69-76,86-94,96-98,111-113,123-131H,5-11,14-34,36-66H2,1-4H3,(H,102,114)(H,103,115)(H,104,116)(H,105,118)(H,106,119)(H,107,120)(H,108,132)(H,109,117)(H,110,121)/b13-12-/t67?,69-,70-,71+,72-,73-,74+,75+,76+,86-,87-,88-,89+,90+,91+,92+,93+,94+,96+,97+,98+,99-,100+/m0/s1.

What are the key properties of [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?

[(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate has a molecular weight of 2027.54 g/mol, XLogP of 2.07, 73 rotatable bonds, 21 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S,17R)-17-[1-[[4-[[2-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 73352869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).