methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate

C21H34O5 — CID 15887710

IUPACmethyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]2CC[C@]1(C)C(=O)OC
InChIInChI=1S/C21H34O5/c1-20-9-7-14(22)11-13(20)5-6-15-16(20)8-10-21(2,19(24)26-4)17(15)12-18(23)25-3/h13-17,22H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,20-,21-/m0/s1
InChIKeyRIOFYQHDBQFCMW-DVDBFJQTSA-N
MW366.50 g/mol
LogP3.33
Rot. Bonds3

About methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate

methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate (PubChem CID 15887710) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate
PubChem CID15887710
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]2CC[C@]1(C)C(=O)OC
InChIInChI=1S/C21H34O5/c1-20-9-7-14(22)11-13(20)5-6-15-16(20)8-10-21(2,19(24)26-4)17(15)12-18(23)25-3/h13-17,22H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,20-,21-/m0/s1
InChIKeyRIOFYQHDBQFCMW-DVDBFJQTSA-N
XLogP3.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate with MolForge

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Related Compounds

2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid
CID 15887711
methyl (3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 70676343
methyl (3R)-3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 14312281
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640718
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58463084
[(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 11441733
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 87549788
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]formamide
CID 14056202
methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 125031623
methyl 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate
CID 3401652
2-[[(5S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]acetic acid
CID 170413356
(3R,8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101071552

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate (CID 15887710) is methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate is COC(=O)C[C@H]1[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]2CC[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate?
The InChIKey is RIOFYQHDBQFCMW-DVDBFJQTSA-N. The full InChI is InChI=1S/C21H34O5/c1-20-9-7-14(22)11-13(20)5-6-15-16(20)8-10-21(2,19(24)26-4)17(15)12-18(23)25-3/h13-17,22H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,20-,21-/m0/s1.
What are the key properties of methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate?
methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate is sourced from PubChem (CID 15887710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).