methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine

C24H37NO6S — CID 127053059

IUPACmethyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine
SMILESCOC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)[C@@H]1C.c1ccncc1
InChIInChI=1S/C19H32O6S.C5H5N/c1-12-15-6-5-13-11-14(25-26(21,22)23)7-9-19(13,3)16(15)8-10-18(12,2)17(20)24-4;1-2-4-6-5-3-1/h12-16H,5-11H2,1-4H3,(H,21,22,23);1-5H/t12-,13+,14+,15-,16-,18-,19-;/m0./s1
InChIKeyQANRTEIMNWZQFY-QEOQLPNRSA-N
MW467.63 g/mol
LogP4.70
Rot. Bonds3

About methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine

methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine (PubChem CID 127053059) has the molecular formula C24H37NO6S and a molecular weight of 467.63 g/mol. Its IUPAC name is methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine.

Molecular Properties

Compound Namemethyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine
PubChem CID127053059
Molecular FormulaC24H37NO6S
Molecular Weight467.63 g/mol
Exact Mass467.23
IUPAC Namemethyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine
SMILESCOC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)[C@@H]1C.c1ccncc1
InChIInChI=1S/C19H32O6S.C5H5N/c1-12-15-6-5-13-11-14(25-26(21,22)23)7-9-19(13,3)16(15)8-10-18(12,2)17(20)24-4;1-2-4-6-5-3-1/h12-16H,5-11H2,1-4H3,(H,21,22,23);1-5H/t12-,13+,14+,15-,16-,18-,19-;/m0./s1
InChIKeyQANRTEIMNWZQFY-QEOQLPNRSA-N
XLogP4.70
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine with MolForge

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Related Compounds

[(3R,5R,8S,9S,10S,13S,14R,17R)-10,17-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
CID 122182430
[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
CID 122182418
[(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine
CID 71533588
[(5R,10S,13S,17S)-17-(azidomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
CID 53484055
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 122182437
[(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 90852707
[(3R,5R,8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 176732186
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulfooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 12962238
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate
CID 71499861
[(2R,4aS,8aR,10aR)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] hydrogen sulfate
CID 135197476

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine?
The IUPAC name of methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine (CID 127053059) is methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine.
What is the SMILES notation for methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine?
The canonical SMILES for methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine is COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)[C@@H]1C.c1ccncc1.
What is the InChIKey of methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine?
The InChIKey is QANRTEIMNWZQFY-QEOQLPNRSA-N. The full InChI is InChI=1S/C19H32O6S.C5H5N/c1-12-15-6-5-13-11-14(25-26(21,22)23)7-9-19(13,3)16(15)8-10-18(12,2)17(20)24-4;1-2-4-6-5-3-1/h12-16H,5-11H2,1-4H3,(H,21,22,23);1-5H/t12-,13+,14+,15-,16-,18-,19-;/m0./s1.
What are the key properties of methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine?
methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine has a molecular weight of 467.63 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4aS,4bS,7R,8aR,10aS)-1,2,4b-trimethyl-7-sulfooxy-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate;pyridine is sourced from PubChem (CID 127053059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).