3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C21H34O3 — CID 163530349

IUPAC3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1(OC)CCC2C(CCC3C2CCC2(C)C(=O)C(C)CC32)C1
InChIInChI=1S/C21H34O3/c1-13-11-18-17-6-5-14-12-21(23-3,24-4)10-8-15(14)16(17)7-9-20(18,2)19(13)22/h13-18H,5-12H2,1-4H3
InChIKeyDSLLDOQITLWSBO-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.44
Rot. Bonds2

About 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 163530349) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID163530349
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1(OC)CCC2C(CCC3C2CCC2(C)C(=O)C(C)CC32)C1
InChIInChI=1S/C21H34O3/c1-13-11-18-17-6-5-14-12-21(23-3,24-4)10-8-15(14)16(17)7-9-20(18,2)19(13)22/h13-18H,5-12H2,1-4H3
InChIKeyDSLLDOQITLWSBO-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163383778
(5S,8R,9R,10S,13S,14R,17Z)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 163970947
(5S,8R,9R,10S,13S,14S)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 158046176
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
(5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163574002
8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 163383803
3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate
CID 167557231
carbanide;ethane;(5R)-5-ethyl-3,13,16-trimethyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;formaldehyde;methanol;rhodium
CID 155752454
(1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
CID 139407638
(3R,5R,8R,9R,10S,13S,14S,16R,17Z)-17-ethylidene-16-fluoro-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155385035

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 163530349) is 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is COC1(OC)CCC2C(CCC3C2CCC2(C)C(=O)C(C)CC32)C1.
What is the InChIKey of 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is DSLLDOQITLWSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-13-11-18-17-6-5-14-12-21(23-3,24-4)10-8-15(14)16(17)7-9-20(18,2)19(13)22/h13-18H,5-12H2,1-4H3.
What are the key properties of 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 334.50 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 163530349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).