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

C29H44O3 — CID 155350082

IUPAC1-[(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
SMILESCOC[C@@]1(OCc2ccccc2)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O)CC[C@@H]32)C1
InChIInChI=1S/C29H44O3/c1-20(30)26-11-12-27-25-10-9-22-17-29(19-31-3,32-18-21-7-5-4-6-8-21)16-14-23(22)24(25)13-15-28(26,27)2/h4-8,20,22-27,30H,9-19H2,1-3H3/t20?,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyXAGAHGLSZGFDJA-KEMFXZHESA-N
MW440.67 g/mol
LogP6.24
Rot. Bonds6

About 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

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 (PubChem CID 155350082) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155350082
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name1-[(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
SMILESCOC[C@@]1(OCc2ccccc2)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O)CC[C@@H]32)C1
InChIInChI=1S/C29H44O3/c1-20(30)26-11-12-27-25-10-9-22-17-29(19-31-3,32-18-21-7-5-4-6-8-21)16-14-23(22)24(25)13-15-28(26,27)2/h4-8,20,22-27,30H,9-19H2,1-3H3/t20?,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyXAGAHGLSZGFDJA-KEMFXZHESA-N
XLogP6.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@]1(OCc2ccccc2)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O)CC[C@@H]32)C1.
What is the InChIKey of 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?
The InChIKey is XAGAHGLSZGFDJA-KEMFXZHESA-N. The full InChI is InChI=1S/C29H44O3/c1-20(30)26-11-12-27-25-10-9-22-17-29(19-31-3,32-18-21-7-5-4-6-8-21)16-14-23(22)24(25)13-15-28(26,27)2/h4-8,20,22-27,30H,9-19H2,1-3H3/t20?,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 440.67 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155350082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).