[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate

C47H82O8 — CID 54764097

About [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate

[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate (PubChem CID 54764097) has the molecular formula C47H82O8 and a molecular weight of 775.16 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate
• PubChem CID: 54764097
• Molecular Formula: C47H82O8
• Molecular Weight: 775.16 g/mol
• Exact Mass: 774.60
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=C[C@H](O)[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C47H82O8/c1-7-8-9-10-11-12-13-14-15-16-17-21-40(49)53-30-39-42(50)43(51)44(52)45(55-39)54-34-24-26-46(5)33(28-34)29-38(48)41-36-23-22-35(32(4)20-18-19-31(2)3)47(36,6)27-25-37(41)46/h29,31-32,34-39,41-45,48,50-52H,7-28,30H2,1-6H3/t32-,34+,35-,36+,37+,38+,39-,41+,42+,43-,44+,45+,46+,47-/m1/s1
• InChIKey: LAAAWZJRRKVHRD-QWPZRNOTSA-N
• XLogP: 9.44
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.16
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate (CID 54764097) is [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=C[C@H](O)[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate?

The InChIKey is LAAAWZJRRKVHRD-QWPZRNOTSA-N. The full InChI is InChI=1S/C47H82O8/c1-7-8-9-10-11-12-13-14-15-16-17-21-40(49)53-30-39-42(50)43(51)44(52)45(55-39)54-34-24-26-46(5)33(28-34)29-38(48)41-36-23-22-35(32(4)20-18-19-31(2)3)47(36,6)27-25-37(41)46/h29,31-32,34-39,41-45,48,50-52H,7-28,30H2,1-6H3/t32-,34+,35-,36+,37+,38+,39-,41+,42+,43-,44+,45+,46+,47-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate?

[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate has a molecular weight of 775.16 g/mol, XLogP of 9.44, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl tetradecanoate is sourced from PubChem (CID 54764097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).