(3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol

C24H37NO4 — CID 143404688

IUPAC(3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol
SMILESCn1ccc([C@]2(O)CC[C@]3(O)[C@@H]4CC[C@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C24H37NO4/c1-20-8-4-17(26)14-22(20,27)10-6-19-18(20)5-9-21(2)23(28,11-12-24(19,21)29)16-7-13-25(3)15-16/h7,13,15,17-19,26-29H,4-6,8-12,14H2,1-3H3/t17-,18-,19+,20+,21+,22-,23+,24-/m0/s1
InChIKeyHCWSRMRPTJQZLG-RARTXIQTSA-N
MW403.56 g/mol
LogP2.85
Rot. Bonds1

About (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol

(3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol (PubChem CID 143404688) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol
PubChem CID143404688
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name(3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol
SMILESCn1ccc([C@]2(O)CC[C@]3(O)[C@@H]4CC[C@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C24H37NO4/c1-20-8-4-17(26)14-22(20,27)10-6-19-18(20)5-9-21(2)23(28,11-12-24(19,21)29)16-7-13-25(3)15-16/h7,13,15,17-19,26-29H,4-6,8-12,14H2,1-3H3/t17-,18-,19+,20+,21+,22-,23+,24-/m0/s1
InChIKeyHCWSRMRPTJQZLG-RARTXIQTSA-N
XLogP2.85
TPSA85.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol with MolForge

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Related Compounds

(3R,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 70076373
(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680331
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(4-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680429
5-[(3S,5S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 10120
5-[(5S,10R,13R,14S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 146158965
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;hydrate
CID 139053380
4-[(8R,9R,10S,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57317701
4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 67743392
(3S,5R,10R,13S,17S)-10,13,17-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,17-triol
CID 171976768
(1S,2R,5S,7S,10R,11S,14R,15R)-16-ethenyl-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icos-16-ene-5,7-diol
CID 72702445
5-[(1R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 87401054
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(1,2-oxazol-4-yl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67639540

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol?
The IUPAC name of (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol (CID 143404688) is (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol.
What is the SMILES notation for (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol?
The canonical SMILES for (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol is Cn1ccc([C@]2(O)CC[C@]3(O)[C@@H]4CC[C@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol?
The InChIKey is HCWSRMRPTJQZLG-RARTXIQTSA-N. The full InChI is InChI=1S/C24H37NO4/c1-20-8-4-17(26)14-22(20,27)10-6-19-18(20)5-9-21(2)23(28,11-12-24(19,21)29)16-7-13-25(3)15-16/h7,13,15,17-19,26-29H,4-6,8-12,14H2,1-3H3/t17-,18-,19+,20+,21+,22-,23+,24-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol?
(3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol has a molecular weight of 403.56 g/mol, XLogP of 2.85, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol is sourced from PubChem (CID 143404688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).