1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one

C27H46O3 — CID 101423977

IUPAC1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
SMILESCCCCCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O3/c1-5-6-7-8-24(28)23-12-11-21-20-10-9-19-17-27(29,18-30-4)16-15-25(19,2)22(20)13-14-26(21,23)3/h19-23,29H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,25-,26-,27+/m0/s1
InChIKeyMZUTTWPXJYCYOE-VVXGJYLHSA-N
MW418.66 g/mol
LogP6.17
Rot. Bonds7

About 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one (PubChem CID 101423977) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
PubChem CID101423977
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
SMILESCCCCCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O3/c1-5-6-7-8-24(28)23-12-11-21-20-10-9-19-17-27(29,18-30-4)16-15-25(19,2)22(20)13-14-26(21,23)3/h19-23,29H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,25-,26-,27+/m0/s1
InChIKeyMZUTTWPXJYCYOE-VVXGJYLHSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one with MolForge

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Related Compounds

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 174158816
1-[(3S,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 176777019
1-[3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 73026595
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 144732852
N'-[amino-[2-[(3R,5S,9S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 172956606
2-(4-aminophenyl)sulfanyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 21310312
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70060312
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 22296409
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162737062
N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide
CID 176537949
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one?
The IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one (CID 101423977) is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one.
What is the SMILES notation for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one?
The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one is CCCCCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one?
The InChIKey is MZUTTWPXJYCYOE-VVXGJYLHSA-N. The full InChI is InChI=1S/C27H46O3/c1-5-6-7-8-24(28)23-12-11-21-20-10-9-19-17-27(29,18-30-4)16-15-25(19,2)22(20)13-14-26(21,23)3/h19-23,29H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,25-,26-,27+/m0/s1.
What are the key properties of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one?
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one has a molecular weight of 418.66 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one is sourced from PubChem (CID 101423977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).