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

C33H40O5 — CID 71236801

IUPACcyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(C(=O)C4CC4)cc3)C[C@@]21C)OCCO5
InChIInChI=1S/C33H40O5/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/h4-7,23-26,35-36H,8-12,14-20H2,1-2H3/t24-,25+,26-,30-,31+,32-/m0/s1
InChIKeyBSHUPRBWGPVHAT-HTIAQYMCSA-N
MW516.68 g/mol
LogP5.30
Rot. Bonds3

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

cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone (PubChem CID 71236801) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone
PubChem CID71236801
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Namecyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(C(=O)C4CC4)cc3)C[C@@]21C)OCCO5
InChIInChI=1S/C33H40O5/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/h4-7,23-26,35-36H,8-12,14-20H2,1-2H3/t24-,25+,26-,30-,31+,32-/m0/s1
InChIKeyBSHUPRBWGPVHAT-HTIAQYMCSA-N
XLogP5.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone?
The IUPAC name of cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone (CID 71236801) is cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone.
What is the SMILES notation for cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone?
The canonical SMILES for cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone is CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(C(=O)C4CC4)cc3)C[C@@]21C)OCCO5.
What is the InChIKey of cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone?
The InChIKey is BSHUPRBWGPVHAT-HTIAQYMCSA-N. The full InChI is InChI=1S/C33H40O5/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/h4-7,23-26,35-36H,8-12,14-20H2,1-2H3/t24-,25+,26-,30-,31+,32-/m0/s1.
What are the key properties of cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone?
cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone has a molecular weight of 516.68 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone is sourced from PubChem (CID 71236801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).