(5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C33H44O5 — CID 71243777

IUPAC(5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC=C[C@]1(O)CCC2C3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(C(O)C4CC4)cc3)C[C@@]21C)OCCO5
InChIInChI=1S/C33H44O5/c1-3-13-32(36)15-11-26-24-10-14-31(35)20-33(37-17-18-38-33)16-12-27(31)28(24)25(19-30(26,32)2)21-4-6-22(7-5-21)29(34)23-8-9-23/h3-7,13,23-26,29,34-36H,8-12,14-20H2,1-2H3/t24?,25-,26?,29?,30+,31-,32+/m1/s1
InChIKeyUMTBDYKFMJJZAB-YYXXQZCSSA-N
MW520.71 g/mol
LogP5.71
Rot. Bonds4

About (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 71243777) has the molecular formula C33H44O5 and a molecular weight of 520.71 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name(5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID71243777
Molecular FormulaC33H44O5
Molecular Weight520.71 g/mol
Exact Mass520.32
IUPAC Name(5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC=C[C@]1(O)CCC2C3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(C(O)C4CC4)cc3)C[C@@]21C)OCCO5
InChIInChI=1S/C33H44O5/c1-3-13-32(36)15-11-26-24-10-14-31(35)20-33(37-17-18-38-33)16-12-27(31)28(24)25(19-30(26,32)2)21-4-6-22(7-5-21)29(34)23-8-9-23/h3-7,13,23-26,29,34-36H,8-12,14-20H2,1-2H3/t24?,25-,26?,29?,30+,31-,32+/m1/s1
InChIKeyUMTBDYKFMJJZAB-YYXXQZCSSA-N
XLogP5.71
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 71243777) is (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is CC=C[C@]1(O)CCC2C3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(C(O)C4CC4)cc3)C[C@@]21C)OCCO5.
What is the InChIKey of (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is UMTBDYKFMJJZAB-YYXXQZCSSA-N. The full InChI is InChI=1S/C33H44O5/c1-3-13-32(36)15-11-26-24-10-14-31(35)20-33(37-17-18-38-33)16-12-27(31)28(24)25(19-30(26,32)2)21-4-6-22(7-5-21)29(34)23-8-9-23/h3-7,13,23-26,29,34-36H,8-12,14-20H2,1-2H3/t24?,25-,26?,29?,30+,31-,32+/m1/s1.
What are the key properties of (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
(5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 520.71 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 71243777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).