(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol

C67H78Br2O10 — CID 159601143

About (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol

(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol (PubChem CID 159601143) has the molecular formula C67H78Br2O10 and a molecular weight of 1203.16 g/mol. Its IUPAC name is (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol.

Molecular Properties

• Compound Name: (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
• PubChem CID: 159601143
• Molecular Formula: C67H78Br2O10
• Molecular Weight: 1203.16 g/mol
• Exact Mass: 1200.40
• IUPAC Name: (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
• SMILES: C[C@]12CCC3c4ccc(O)cc4CCC3C1C=CC21OCCO1.C[C@]12CCC3c4ccc(O)cc4CCC3C1CC(Br)C21OCCO1.C[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CC(Br)C21OCCO1
• InChI: InChI=1S/C27H29BrO4.C20H25BrO3.C20H24O3/c1-26-12-11-21-20-10-8-19(32-25(29)17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(26)16-24(28)27(26)30-13-14-31-27;1-19-7-6-15-14-5-3-13(22)10-12(14)2-4-16(15)17(19)11-18(21)20(19)23-8-9-24-20;1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)22-10-11-23-20/h2-6,8,10,15,21-24H,7,9,11-14,16H2,1H3;3,5,10,15-18,22H,2,4,6-9,11H2,1H3;3,5,7,9,12,16-18,21H,2,4,6,8,10-11H2,1H3/t21?,22?,23?,24?,26-;15?,16?,17?,18?,19-;16?,17?,18?,19-/m000/s1
• InChIKey: MLMPFQJUUNDXCS-RLRFTOOUSA-N
• XLogP: 14.01
• TPSA: 122.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.16
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?

The IUPAC name of (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol (CID 159601143) is (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol.

What is the SMILES notation for (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?

The canonical SMILES for (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol is C[C@]12CCC3c4ccc(O)cc4CCC3C1C=CC21OCCO1.C[C@]12CCC3c4ccc(O)cc4CCC3C1CC(Br)C21OCCO1.C[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CC(Br)C21OCCO1.

What is the InChIKey of (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?

The InChIKey is MLMPFQJUUNDXCS-RLRFTOOUSA-N. The full InChI is InChI=1S/C27H29BrO4.C20H25BrO3.C20H24O3/c1-26-12-11-21-20-10-8-19(32-25(29)17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(26)16-24(28)27(26)30-13-14-31-27;1-19-7-6-15-14-5-3-13(22)10-12(14)2-4-16(15)17(19)11-18(21)20(19)23-8-9-24-20;1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)22-10-11-23-20/h2-6,8,10,15,21-24H,7,9,11-14,16H2,1H3;3,5,10,15-18,22H,2,4,6-9,11H2,1H3;3,5,7,9,12,16-18,21H,2,4,6,8,10-11H2,1H3/t21?,22?,23?,24?,26-;15?,16?,17?,18?,19-;16?,17?,18?,19-/m000/s1.

What are the key properties of (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?

(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol has a molecular weight of 1203.16 g/mol, XLogP of 14.01, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol;[(13'S)-16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] benzoate;(13'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol is sourced from PubChem (CID 159601143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).