(11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C30H36O5 — CID 71241692

About (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 71241692) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

• Compound Name: (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
• PubChem CID: 71241692
• Molecular Formula: C30H36O5
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.26
• IUPAC Name: (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
• SMILES: CC1(c2ccc([C@H]3C[C@]4(C)C(=O)CCC4C4CCC5=CC6(CCC5=C43)OCCO6)cc2)OCCO1
• InChI: InChI=1S/C30H36O5/c1-28-18-24(19-3-6-21(7-4-19)29(2)32-13-14-33-29)27-22-11-12-30(34-15-16-35-30)17-20(22)5-8-23(27)25(28)9-10-26(28)31/h3-4,6-7,17,23-25H,5,8-16,18H2,1-2H3/t23?,24-,25?,28+/m1/s1
• InChIKey: DUUNRAGVVLNXPA-KTZOQRJTSA-N
• XLogP: 5.55
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?

The IUPAC name of (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 71241692) is (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

What is the SMILES notation for (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?

The canonical SMILES for (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is CC1(c2ccc([C@H]3C[C@]4(C)C(=O)CCC4C4CCC5=CC6(CCC5=C43)OCCO6)cc2)OCCO1.

What is the InChIKey of (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?

The InChIKey is DUUNRAGVVLNXPA-KTZOQRJTSA-N. The full InChI is InChI=1S/C30H36O5/c1-28-18-24(19-3-6-21(7-4-19)29(2)32-13-14-33-29)27-22-11-12-30(34-15-16-35-30)17-20(22)5-8-23(27)25(28)9-10-26(28)31/h3-4,6-7,17,23-25H,5,8-16,18H2,1-2H3/t23?,24-,25?,28+/m1/s1.

What are the key properties of (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?

(11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 476.61 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 71241692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).