(8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

C27H40O4 — CID 58853040

About (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

(8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (PubChem CID 58853040) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

Molecular Properties

• Compound Name: (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
• PubChem CID: 58853040
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
• SMILES: C=CC[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@]43C)OCCO5)[C@@H]1CC[C@@H]2C1(C)OCCO1
• InChI: InChI=1S/C27H40O4/c1-4-10-26-11-9-21-20(22(26)7-8-23(26)25(3)28-14-15-29-25)6-5-19-18-27(30-16-17-31-27)13-12-24(19,21)2/h4-5,20-23H,1,6-18H2,2-3H3/t20-,21-,22+,23-,24-,26+/m1/s1
• InChIKey: QPXTZGJUOOXXMH-HEMOTKOVSA-N
• XLogP: 5.63
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?

The IUPAC name of (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (CID 58853040) is (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

What is the SMILES notation for (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?

The canonical SMILES for (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is C=CC[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@]43C)OCCO5)[C@@H]1CC[C@@H]2C1(C)OCCO1.

What is the InChIKey of (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?

The InChIKey is QPXTZGJUOOXXMH-HEMOTKOVSA-N. The full InChI is InChI=1S/C27H40O4/c1-4-10-26-11-9-21-20(22(26)7-8-23(26)25(3)28-14-15-29-25)6-5-19-18-27(30-16-17-31-27)13-12-24(19,21)2/h4-5,20-23H,1,6-18H2,2-3H3/t20-,21-,22+,23-,24-,26+/m1/s1.

What are the key properties of (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?

(8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] has a molecular weight of 428.61 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 58853040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).