[(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C31H48O6 — CID 22803240

IUPAC[(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](OC3CCCCO3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC3CCCCO3)CC[C@@H]12
InChIInChI=1S/C31H48O6/c1-21(32)35-20-31-16-13-23(36-28-7-3-5-17-33-28)19-22(31)9-10-24-25-11-12-27(30(25,2)15-14-26(24)31)37-29-8-4-6-18-34-29/h19,23-29H,3-18,20H2,1-2H3/t23-,24-,25-,26-,27-,28?,29?,30-,31+/m0/s1
InChIKeyHNYPBKTYQPUOBQ-LWYWALSLSA-N
MW516.72 g/mol
LogP6.32
Rot. Bonds6

About [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 22803240) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID22803240
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name[(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](OC3CCCCO3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC3CCCCO3)CC[C@@H]12
InChIInChI=1S/C31H48O6/c1-21(32)35-20-31-16-13-23(36-28-7-3-5-17-33-28)19-22(31)9-10-24-25-11-12-27(30(25,2)15-14-26(24)31)37-29-8-4-6-18-34-29/h19,23-29H,3-18,20H2,1-2H3/t23-,24-,25-,26-,27-,28?,29?,30-,31+/m0/s1
InChIKeyHNYPBKTYQPUOBQ-LWYWALSLSA-N
XLogP6.32
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

[(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11903250
(8S,9S,10S,13S,14S,17S)-10-(acetyloxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574751
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
(17-acetyloxy-4,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 540983
(2R,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572232
(2S,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572233
(17-ethenyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 163008535
2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
CID 58872612
(6R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2S)-oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
CID 95162639
[(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 11188463
2,18-dimethyl-17-(oxan-2-yloxy)-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
CID 172641233
[(8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl propanoate
CID 54342612

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 22803240) is [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H](OC3CCCCO3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC3CCCCO3)CC[C@@H]12.
What is the InChIKey of [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is HNYPBKTYQPUOBQ-LWYWALSLSA-N. The full InChI is InChI=1S/C31H48O6/c1-21(32)35-20-31-16-13-23(36-28-7-3-5-17-33-28)19-22(31)9-10-24-25-11-12-27(30(25,2)15-14-26(24)31)37-29-8-4-6-18-34-29/h19,23-29H,3-18,20H2,1-2H3/t23-,24-,25-,26-,27-,28?,29?,30-,31+/m0/s1.
What are the key properties of [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 516.72 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 22803240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).