[(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate

C47H82O9 — CID 54764099

About [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate

[(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate (PubChem CID 54764099) has the molecular formula C47H82O9 and a molecular weight of 791.16 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate
• PubChem CID: 54764099
• Molecular Formula: C47H82O9
• Molecular Weight: 791.16 g/mol
• Exact Mass: 790.60
• IUPAC Name: [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=C(O)C(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/C47H82O9/c1-7-8-9-10-11-12-13-14-15-16-17-21-38(48)54-29-37-41(50)43(52)44(53)45(56-37)55-32-24-26-47(6)35-25-27-46(5)33(31(4)20-18-19-30(2)3)22-23-34(46)39(35)42(51)40(49)36(47)28-32/h30-35,37,39,41-45,49-53H,7-29H2,1-6H3/t31-,32+,33-,34+,35+,37-,39+,41+,42?,43+,44+,45+,46-,47-/m1/s1
• InChIKey: ZKOPVLDZVZHKAQ-INDDRUFRSA-N
• XLogP: 9.32
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.16
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate?

The IUPAC name of [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate (CID 54764099) is [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=C(O)C(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,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate?

The InChIKey is ZKOPVLDZVZHKAQ-INDDRUFRSA-N. The full InChI is InChI=1S/C47H82O9/c1-7-8-9-10-11-12-13-14-15-16-17-21-38(48)54-29-37-41(50)43(52)44(53)45(56-37)55-32-24-26-47(6)35-25-27-46(5)33(31(4)20-18-19-30(2)3)22-23-34(46)39(35)42(51)40(49)36(47)28-32/h30-35,37,39,41-45,49-53H,7-29H2,1-6H3/t31-,32+,33-,34+,35+,37-,39+,41+,42?,43+,44+,45+,46-,47-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate?

[(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate has a molecular weight of 791.16 g/mol, XLogP of 9.32, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate is sourced from PubChem (CID 54764099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).