11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol

C32H42O5S — CID 123151000

IUPAC11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol
SMILESCC1(C)COC2(CCC3=C4C(c5ccc(C#CCO)cc5)CC5C(CCC5(O)CS)C4CCC3(O)C2)OC1
InChIInChI=1S/C32H42O5S/c1-29(2)18-36-32(37-19-29)14-11-26-28-24(10-12-30(26,34)17-32)23-9-13-31(35,20-38)27(23)16-25(28)22-7-5-21(6-8-22)4-3-15-33/h5-8,23-25,27,33-35,38H,9-20H2,1-2H3
InChIKeyDRLJNSFMQKIFFF-UHFFFAOYSA-N
MW538.75 g/mol
LogP4.60
Rot. Bonds2

About 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol

11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol (PubChem CID 123151000) has the molecular formula C32H42O5S and a molecular weight of 538.75 g/mol. Its IUPAC name is 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol.

Molecular Properties

Compound Name11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol
PubChem CID123151000
Molecular FormulaC32H42O5S
Molecular Weight538.75 g/mol
Exact Mass538.28
IUPAC Name11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol
SMILESCC1(C)COC2(CCC3=C4C(c5ccc(C#CCO)cc5)CC5C(CCC5(O)CS)C4CCC3(O)C2)OC1
InChIInChI=1S/C32H42O5S/c1-29(2)18-36-32(37-19-29)14-11-26-28-24(10-12-30(26,34)17-32)23-9-13-31(35,20-38)27(23)16-25(28)22-7-5-21(6-8-22)4-3-15-33/h5-8,23-25,27,33-35,38H,9-20H2,1-2H3
InChIKeyDRLJNSFMQKIFFF-UHFFFAOYSA-N
XLogP4.60
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.75
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol?
The IUPAC name of 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol (CID 123151000) is 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol.
What is the SMILES notation for 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol?
The canonical SMILES for 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol is CC1(C)COC2(CCC3=C4C(c5ccc(C#CCO)cc5)CC5C(CCC5(O)CS)C4CCC3(O)C2)OC1.
What is the InChIKey of 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol?
The InChIKey is DRLJNSFMQKIFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O5S/c1-29(2)18-36-32(37-19-29)14-11-26-28-24(10-12-30(26,34)17-32)23-9-13-31(35,20-38)27(23)16-25(28)22-7-5-21(6-8-22)4-3-15-33/h5-8,23-25,27,33-35,38H,9-20H2,1-2H3.
What are the key properties of 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol?
11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol has a molecular weight of 538.75 g/mol, XLogP of 4.60, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3-hydroxyprop-1-ynyl)phenyl]-5',5'-dimethyl-17-(sulfanylmethyl)spiro[1,2,4,6,7,8,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5,17-diol is sourced from PubChem (CID 123151000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).