(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H44O3 — CID 155350016

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4(COCc5ccccc5)COC4)CC[C@@H]32)C1
InChIInChI=1S/C30H44O3/c1-28(31)14-12-23-22(16-28)8-9-25-24(23)13-15-29(2)26(25)10-11-27(29)30(19-33-20-30)18-32-17-21-6-4-3-5-7-21/h3-7,22-27,31H,8-20H2,1-2H3/t22-,23+,24-,25-,26+,27+,28-,29+/m1/s1
InChIKeyMWHJMDFFIKWVES-SJPSXEKXSA-N
MW452.68 g/mol
LogP6.24
Rot. Bonds5

About (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 155350016) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID155350016
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4(COCc5ccccc5)COC4)CC[C@@H]32)C1
InChIInChI=1S/C30H44O3/c1-28(31)14-12-23-22(16-28)8-9-25-24(23)13-15-29(2)26(25)10-11-27(29)30(19-33-20-30)18-32-17-21-6-4-3-5-7-21/h3-7,22-27,31H,8-20H2,1-2H3/t22-,23+,24-,25-,26+,27+,28-,29+/m1/s1
InChIKeyMWHJMDFFIKWVES-SJPSXEKXSA-N
XLogP6.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
CID 145087729
(3R,8R,9R,10S,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146297452
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-3-phenylmethoxy-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 155350082
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169292441
(3R)-1-[[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-3-phenylpyrrolidin-2-one
CID 146628058
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyridin-2-ylethanone
CID 86296844
(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-N-phenyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1-carboxamide
CID 151746851
4-[3-(phenylmethoxymethyl)oxetan-3-yl]oxane
CID 178086596
N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylbenzenesulfonamide
CID 146628493

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 155350016) is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4(COCc5ccccc5)COC4)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is MWHJMDFFIKWVES-SJPSXEKXSA-N. The full InChI is InChI=1S/C30H44O3/c1-28(31)14-12-23-22(16-28)8-9-25-24(23)13-15-29(2)26(25)10-11-27(29)30(19-33-20-30)18-32-17-21-6-4-3-5-7-21/h3-7,22-27,31H,8-20H2,1-2H3/t22-,23+,24-,25-,26+,27+,28-,29+/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 452.68 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(phenylmethoxymethyl)oxetan-3-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 155350016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).