(3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid

C31H45NO6S — CID 70044210

IUPAC(3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid
SMILESC[C@]12CC[C@H](SCCN3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC[C@]12O.O=C(O)C(=O)O
InChIInChI=1S/C29H43NO2S.C2H2O4/c1-27-11-7-23(33-18-16-30-14-3-4-15-30)19-22(27)5-6-26-25(27)8-12-28(2)24(9-13-29(26,28)31)21-10-17-32-20-21;3-1(4)2(5)6/h5,10,17,20,23-26,31H,3-4,6-9,11-16,18-19H2,1-2H3;(H,3,4)(H,5,6)/t23-,24+,25-,26+,27-,28+,29-;/m0./s1
InChIKeyATSMAEYBUVFPPD-NYIDREBYSA-N
MW559.77 g/mol
LogP5.79
Rot. Bonds5

About (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid

(3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid (PubChem CID 70044210) has the molecular formula C31H45NO6S and a molecular weight of 559.77 g/mol. Its IUPAC name is (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid.

Molecular Properties

Compound Name(3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid
PubChem CID70044210
Molecular FormulaC31H45NO6S
Molecular Weight559.77 g/mol
Exact Mass559.30
IUPAC Name(3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid
SMILESC[C@]12CC[C@H](SCCN3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC[C@]12O.O=C(O)C(=O)O
InChIInChI=1S/C29H43NO2S.C2H2O4/c1-27-11-7-23(33-18-16-30-14-3-4-15-30)19-22(27)5-6-26-25(27)8-12-28(2)24(9-13-29(26,28)31)21-10-17-32-20-21;3-1(4)2(5)6/h5,10,17,20,23-26,31H,3-4,6-9,11-16,18-19H2,1-2H3;(H,3,4)(H,5,6)/t23-,24+,25-,26+,27-,28+,29-;/m0./s1
InChIKeyATSMAEYBUVFPPD-NYIDREBYSA-N
XLogP5.79
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid?
The IUPAC name of (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid (CID 70044210) is (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid.
What is the SMILES notation for (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid?
The canonical SMILES for (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid is C[C@]12CC[C@H](SCCN3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC[C@]12O.O=C(O)C(=O)O.
What is the InChIKey of (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid?
The InChIKey is ATSMAEYBUVFPPD-NYIDREBYSA-N. The full InChI is InChI=1S/C29H43NO2S.C2H2O4/c1-27-11-7-23(33-18-16-30-14-3-4-15-30)19-22(27)5-6-26-25(27)8-12-28(2)24(9-13-29(26,28)31)21-10-17-32-20-21;3-1(4)2(5)6/h5,10,17,20,23-26,31H,3-4,6-9,11-16,18-19H2,1-2H3;(H,3,4)(H,5,6)/t23-,24+,25-,26+,27-,28+,29-;/m0./s1.
What are the key properties of (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid?
(3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid has a molecular weight of 559.77 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol;oxalic acid is sourced from PubChem (CID 70044210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).