[(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate

C32H52O5 — CID 163069492

IUPAC[(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate
SMILESCC(=O)O[C@@H](C(C)C)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C32H52O5/c1-18(2)27(37-20(4)33)23(34)16-19(3)21-10-14-31(8)22(21)17-24(35)28-30(7)13-12-26(36)29(5,6)25(30)11-15-32(28,31)9/h18-19,23-25,27-28,34-35H,10-17H2,1-9H3/t19-,23+,24+,25+,27+,28+,30+,31+,32+/m1/s1
InChIKeyONFBYDUPQLUTGD-SYWRFUPNSA-N
MW516.76 g/mol
LogP6.25
Rot. Bonds6

About [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate

[(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate (PubChem CID 163069492) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate
PubChem CID163069492
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name[(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate
SMILESCC(=O)O[C@@H](C(C)C)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C32H52O5/c1-18(2)27(37-20(4)33)23(34)16-19(3)21-10-14-31(8)22(21)17-24(35)28-30(7)13-12-26(36)29(5,6)25(30)11-15-32(28,31)9/h18-19,23-25,27-28,34-35H,10-17H2,1-9H3/t19-,23+,24+,25+,27+,28+,30+,31+,32+/m1/s1
InChIKeyONFBYDUPQLUTGD-SYWRFUPNSA-N
XLogP6.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate?
The IUPAC name of [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate (CID 163069492) is [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate?
The canonical SMILES for [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate is CC(=O)O[C@@H](C(C)C)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1.
What is the InChIKey of [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate?
The InChIKey is ONFBYDUPQLUTGD-SYWRFUPNSA-N. The full InChI is InChI=1S/C32H52O5/c1-18(2)27(37-20(4)33)23(34)16-19(3)21-10-14-31(8)22(21)17-24(35)28-30(7)13-12-26(36)29(5,6)25(30)11-15-32(28,31)9/h18-19,23-25,27-28,34-35H,10-17H2,1-9H3/t19-,23+,24+,25+,27+,28+,30+,31+,32+/m1/s1.
What are the key properties of [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate?
[(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate has a molecular weight of 516.76 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-4-hydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate is sourced from PubChem (CID 163069492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).