(3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol

C66H102O9 — CID 160957221

About (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol

(3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol (PubChem CID 160957221) has the molecular formula C66H102O9 and a molecular weight of 1039.53 g/mol. Its IUPAC name is (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol.

Molecular Properties

• Compound Name: (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol
• PubChem CID: 160957221
• Molecular Formula: C66H102O9
• Molecular Weight: 1039.53 g/mol
• Exact Mass: 1038.75
• IUPAC Name: (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol
• SMILES: C[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1.C[C@@H]1CC[C@]2(C)C3=C[C@H](O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1.C[C@@H]1CC[C@]2(C)C3C[C@H](O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1
• InChI: InChI=1S/C22H36O3.C22H34O3.C22H32O3/c3*1-14-6-8-20(2)15(12-14)4-5-16-17-7-9-22(24-10-11-25-22)21(17,3)19(23)13-18(16)20/h14-19,23H,4-13H2,1-3H3;13-17,19,23H,4-12H2,1-3H3;13-17H,4-12H2,1-3H3/t14-,15-,16?,17?,18?,19+,20+,21-;14-,15-,16?,17?,19+,20+,21-;14-,15-,16?,17?,20+,21-/m111/s1
• InChIKey: SWNWGPZHWDAESO-ILCMQJAASA-N
• XLogP: 13.19
• TPSA: 112.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.53
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol?

The IUPAC name of (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol (CID 160957221) is (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol.

What is the SMILES notation for (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol?

The canonical SMILES for (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol is C[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1.C[C@@H]1CC[C@]2(C)C3=C[C@H](O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1.C[C@@H]1CC[C@]2(C)C3C[C@H](O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1.

What is the InChIKey of (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol?

The InChIKey is SWNWGPZHWDAESO-ILCMQJAASA-N. The full InChI is InChI=1S/C22H36O3.C22H34O3.C22H32O3/c3*1-14-6-8-20(2)15(12-14)4-5-16-17-7-9-22(24-10-11-25-22)21(17,3)19(23)13-18(16)20/h14-19,23H,4-13H2,1-3H3;13-17,19,23H,4-12H2,1-3H3;13-17H,4-12H2,1-3H3/t14-,15-,16?,17?,18?,19+,20+,21-;14-,15-,16?,17?,19+,20+,21-;14-,15-,16?,17?,20+,21-/m111/s1.

What are the key properties of (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol?

(3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol has a molecular weight of 1039.53 g/mol, XLogP of 13.19, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol is sourced from PubChem (CID 160957221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).