[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H30O5 — CID 22852749

IUPAC[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOCOc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C22H30O5/c1-13(23)27-21-7-6-18-16-5-4-14-10-20(26-12-25-3)19(24)11-17(14)15(16)8-9-22(18,21)2/h10-11,15-16,18,21,24H,4-9,12H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1
InChIKeyXYSUTNHMPKPVEX-HIFDQRORSA-N
MW374.48 g/mol
LogP4.16
Rot. Bonds4

About [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 22852749) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID22852749
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOCOc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C22H30O5/c1-13(23)27-21-7-6-18-16-5-4-14-10-20(26-12-25-3)19(24)11-17(14)15(16)8-9-22(18,21)2/h10-11,15-16,18,21,24H,4-9,12H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1
InChIKeyXYSUTNHMPKPVEX-HIFDQRORSA-N
XLogP4.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736
[(8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11485078
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 133145218
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
[(8R,9R,13S,14R,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773035
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 131700393
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(13S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-dimethoxyborane
CID 10113630
[(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 23642513
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 101436248

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 22852749) is [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is COCOc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is XYSUTNHMPKPVEX-HIFDQRORSA-N. The full InChI is InChI=1S/C22H30O5/c1-13(23)27-21-7-6-18-16-5-4-14-10-20(26-12-25-3)19(24)11-17(14)15(16)8-9-22(18,21)2/h10-11,15-16,18,21,24H,4-9,12H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 22852749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).