[(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

C24H37NO4S — CID 122182430

IUPAC[(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
SMILESC[C@@H]1CC[C@@H]2[C@H]1CC[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@]21C.c1ccncc1
InChIInChI=1S/C19H32O4S.C5H5N/c1-12-3-5-16-15(12)7-8-18-17(16)6-4-13-11-14(23-24(20,21)22)9-10-19(13,18)2;1-2-4-6-5-3-1/h12-18H,3-11H2,1-2H3,(H,20,21,22);1-5H/t12-,13-,14-,15+,16-,17+,18+,19+;/m1./s1
InChIKeyKNXDJTHNHDCPRF-XQFNSDKMSA-N
MW435.63 g/mol
LogP5.54
Rot. Bonds2

About [(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

[(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 (PubChem CID 122182430) has the molecular formula C24H37NO4S and a molecular weight of 435.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID122182430
Molecular FormulaC24H37NO4S
Molecular Weight435.63 g/mol
Exact Mass435.24
IUPAC Name[(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
SMILESC[C@@H]1CC[C@@H]2[C@H]1CC[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@]21C.c1ccncc1
InChIInChI=1S/C19H32O4S.C5H5N/c1-12-3-5-16-15(12)7-8-18-17(16)6-4-13-11-14(23-24(20,21)22)9-10-19(13,18)2;1-2-4-6-5-3-1/h12-18H,3-11H2,1-2H3,(H,20,21,22);1-5H/t12-,13-,14-,15+,16-,17+,18+,19+;/m1./s1
InChIKeyKNXDJTHNHDCPRF-XQFNSDKMSA-N
XLogP5.54
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
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
[(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,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
[(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
[(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,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
[(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
[(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
[(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
[(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,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 132938144

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CC[C@@H]2[C@H]1CC[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@]21C.c1ccncc1.
What is the InChIKey of [(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?
The InChIKey is KNXDJTHNHDCPRF-XQFNSDKMSA-N. The full InChI is InChI=1S/C19H32O4S.C5H5N/c1-12-3-5-16-15(12)7-8-18-17(16)6-4-13-11-14(23-24(20,21)22)9-10-19(13,18)2;1-2-4-6-5-3-1/h12-18H,3-11H2,1-2H3,(H,20,21,22);1-5H/t12-,13-,14-,15+,16-,17+,18+,19+;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 435.63 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 122182430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).