[(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C25H34O4S — CID 118691076

IUPAC[(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccs3)=CC[C@@H]12
InChIInChI=1S/C25H34O4S/c1-14(26)29-15-8-10-25(3)18-9-11-24(2)16(20-5-4-12-30-20)6-7-17(24)21(18)23(28)22(27)19(25)13-15/h4-6,12,15,17-19,21-23,27-28H,7-11,13H2,1-3H3/t15-,17-,18-,19+,21-,22+,23+,24+,25+/m0/s1
InChIKeyGSNOPMUNGNGCLJ-LTINVPRTSA-N
MW430.61 g/mol
LogP4.66
Rot. Bonds2

About [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 118691076) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID118691076
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Name[(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccs3)=CC[C@@H]12
InChIInChI=1S/C25H34O4S/c1-14(26)29-15-8-10-25(3)18-9-11-24(2)16(20-5-4-12-30-20)6-7-17(24)21(18)23(28)22(27)19(25)13-15/h4-6,12,15,17-19,21-23,27-28H,7-11,13H2,1-3H3/t15-,17-,18-,19+,21-,22+,23+,24+,25+/m0/s1
InChIKeyGSNOPMUNGNGCLJ-LTINVPRTSA-N
XLogP4.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 118691076) is [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccs3)=CC[C@@H]12.
What is the InChIKey of [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GSNOPMUNGNGCLJ-LTINVPRTSA-N. The full InChI is InChI=1S/C25H34O4S/c1-14(26)29-15-8-10-25(3)18-9-11-24(2)16(20-5-4-12-30-20)6-7-17(24)21(18)23(28)22(27)19(25)13-15/h4-6,12,15,17-19,21-23,27-28H,7-11,13H2,1-3H3/t15-,17-,18-,19+,21-,22+,23+,24+,25+/m0/s1.
What are the key properties of [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 430.61 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 118691076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).