(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 118691077

IUPAC(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)OC1CCC2(C)C(C1)C(O)C(O)C1C3CC=C(c4cccs4)C3(C)CCC12
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
InChIKeyGSNOPMUNGNGCLJ-UHFFFAOYSA-N
MW430.61 g/mol
LogP4.66
Rot. Bonds2

About (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

(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 118691077) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is (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(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 CID118691077
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Name(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)OC1CCC2(C)C(C1)C(O)C(O)C1C3CC=C(c4cccs4)C3(C)CCC12
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
InChIKeyGSNOPMUNGNGCLJ-UHFFFAOYSA-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 (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 (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 (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 118691077) is (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 (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 (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)OC1CCC2(C)C(C1)C(O)C(O)C1C3CC=C(c4cccs4)C3(C)CCC12.
What is the InChIKey of (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-UHFFFAOYSA-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.
What are the key properties of (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?
(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 (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 118691077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).