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

C35H46O7 — CID 71236815

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC[C@]12C[C@H](c3ccc(CO)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCOC1CCCCO1)OCCO5
InChIInChI=1S/C35H46O7/c1-32-21-27(25-8-6-24(22-36)7-9-25)31-26(10-14-33(37)23-35(16-12-29(31)33)41-19-20-42-35)28(32)11-15-34(32,38)13-4-18-40-30-5-2-3-17-39-30/h6-9,26-28,30,36-38H,2-3,5,10-12,14-23H2,1H3/t26-,27+,28-,30?,32-,33+,34-/m0/s1
InChIKeyMEKDFUXIRBOQEG-QVMBXZOGSA-N
MW578.75 g/mol
LogP4.72
Rot. Bonds4

About (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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 71236815) has the molecular formula C35H46O7 and a molecular weight of 578.75 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID71236815
Molecular FormulaC35H46O7
Molecular Weight578.75 g/mol
Exact Mass578.32
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC[C@]12C[C@H](c3ccc(CO)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCOC1CCCCO1)OCCO5
InChIInChI=1S/C35H46O7/c1-32-21-27(25-8-6-24(22-36)7-9-25)31-26(10-14-33(37)23-35(16-12-29(31)33)41-19-20-42-35)28(32)11-15-34(32,38)13-4-18-40-30-5-2-3-17-39-30/h6-9,26-28,30,36-38H,2-3,5,10-12,14-23H2,1H3/t26-,27+,28-,30?,32-,33+,34-/m0/s1
InChIKeyMEKDFUXIRBOQEG-QVMBXZOGSA-N
XLogP4.72
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 71236815) is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is C[C@]12C[C@H](c3ccc(CO)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCOC1CCCCO1)OCCO5.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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 MEKDFUXIRBOQEG-QVMBXZOGSA-N. The full InChI is InChI=1S/C35H46O7/c1-32-21-27(25-8-6-24(22-36)7-9-25)31-26(10-14-33(37)23-35(16-12-29(31)33)41-19-20-42-35)28(32)11-15-34(32,38)13-4-18-40-30-5-2-3-17-39-30/h6-9,26-28,30,36-38H,2-3,5,10-12,14-23H2,1H3/t26-,27+,28-,30?,32-,33+,34-/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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 578.75 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[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 71236815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).