methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate

C56H93NO8 — CID 167648080

About methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate

methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate (PubChem CID 167648080) has the molecular formula C56H93NO8 and a molecular weight of 908.36 g/mol. Its IUPAC name is methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate.

Molecular Properties

• Compound Name: methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate
• PubChem CID: 167648080
• Molecular Formula: C56H93NO8
• Molecular Weight: 908.36 g/mol
• Exact Mass: 907.69
• IUPAC Name: methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate
• SMILES: COC(=O)C(CCCCNC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)CC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C56H93NO8/c1-33(41-14-16-43-50-45(21-25-55(41,43)5)53(3)23-19-39(59)29-36(53)31-47(50)61)11-13-38(58)28-35(52(64)65-7)10-8-9-27-57-49(63)18-12-34(2)42-15-17-44-51-46(22-26-56(42,44)6)54(4)24-20-40(60)30-37(54)32-48(51)62/h33-37,39-48,50-51,59-62H,8-32H2,1-7H3,(H,57,63)/t33-,34-,35?,36?,37?,39-,40-,41?,42?,43?,44?,45?,46?,47?,48?,50?,51?,53+,54+,55-,56-/m1/s1
• InChIKey: PKMSSNFXCVJPPJ-OXZVHBEYSA-N
• XLogP: 9.84
• TPSA: 153.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.36
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate?

The IUPAC name of methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate (CID 167648080) is methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate.

What is the SMILES notation for methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate?

The canonical SMILES for methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate is COC(=O)C(CCCCNC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)CC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate?

The InChIKey is PKMSSNFXCVJPPJ-OXZVHBEYSA-N. The full InChI is InChI=1S/C56H93NO8/c1-33(41-14-16-43-50-45(21-25-55(41,43)5)53(3)23-19-39(59)29-36(53)31-47(50)61)11-13-38(58)28-35(52(64)65-7)10-8-9-27-57-49(63)18-12-34(2)42-15-17-44-51-46(22-26-56(42,44)6)54(4)24-20-40(60)30-37(54)32-48(51)62/h33-37,39-48,50-51,59-62H,8-32H2,1-7H3,(H,57,63)/t33-,34-,35?,36?,37?,39-,40-,41?,42?,43?,44?,45?,46?,47?,48?,50?,51?,53+,54+,55-,56-/m1/s1.

What are the key properties of methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate?

methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate has a molecular weight of 908.36 g/mol, XLogP of 9.84, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-7-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-[[(4R)-4-[(3R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyl]-4-oxooctanoate is sourced from PubChem (CID 167648080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).