(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene

C27H40O2 — CID 102049487

IUPAC(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCOCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C#CCC(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C27H40O2/c1-19(2)7-6-8-20-10-12-24-23-11-9-21-17-22(29-18-28-5)13-15-27(21,4)25(23)14-16-26(20,24)3/h9-10,19,22-25H,7,11-18H2,1-5H3/t22-,23-,24-,25-,26+,27-/m0/s1
InChIKeyAZAZKQJIFRJVAQ-VSWVZXEDSA-N
MW396.62 g/mol
LogP6.52
Rot. Bonds4

About (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene

(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 102049487) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID102049487
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCOCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C#CCC(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C27H40O2/c1-19(2)7-6-8-20-10-12-24-23-11-9-21-17-22(29-18-28-5)13-15-27(21,4)25(23)14-16-26(20,24)3/h9-10,19,22-25H,7,11-18H2,1-5H3/t22-,23-,24-,25-,26+,27-/m0/s1
InChIKeyAZAZKQJIFRJVAQ-VSWVZXEDSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 151591595
[(3R,8R,9S,10R,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875258
O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate
CID 46895992
4-[[(3S,10R,13S)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine
CID 167244536
(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]
CID 130231281
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
2-hydroxy-1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 45103137
(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 129107367
[(3S,8S,9S,10R,13R,14S,17R)-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] methyl sulfate
CID 146927399
(3S,8S,9S,10R,13R,14S,17R)-10-ethyl-3-(methoxymethoxy)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163721888

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene (CID 102049487) is (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene is COCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C#CCC(C)C)=CC[C@@H]32)C1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is AZAZKQJIFRJVAQ-VSWVZXEDSA-N. The full InChI is InChI=1S/C27H40O2/c1-19(2)7-6-8-20-10-12-24-23-11-9-21-17-22(29-18-28-5)13-15-27(21,4)25(23)14-16-26(20,24)3/h9-10,19,22-25H,7,11-18H2,1-5H3/t22-,23-,24-,25-,26+,27-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 396.62 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 102049487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).