(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

C29H50O2 — CID 45048634

About (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (PubChem CID 45048634) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

Molecular Properties

• Compound Name: (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
• PubChem CID: 45048634
• Molecular Formula: C29H50O2
• Molecular Weight: 430.72 g/mol
• Exact Mass: 430.38
• IUPAC Name: (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
• SMILES: CC(C)CCCC(C)C1CC[C@@H]2[C@@H]3CC[C@@H]4CC5(CCC4(C)C3CCC12C)OCCO5
• InChI: InChI=1S/C29H50O2/c1-20(2)7-6-8-21(3)24-11-12-25-23-10-9-22-19-29(30-17-18-31-29)16-15-27(22,4)26(23)13-14-28(24,25)5/h20-26H,6-19H2,1-5H3/t21?,22-,23+,24?,25-,26?,27?,28?/m1/s1
• InChIKey: NCAQEOULCQQMGY-JMFUVIEWSA-N
• XLogP: 7.85
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?

The IUPAC name of (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (CID 45048634) is (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

What is the SMILES notation for (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?

The canonical SMILES for (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is CC(C)CCCC(C)C1CC[C@@H]2[C@@H]3CC[C@@H]4CC5(CCC4(C)C3CCC12C)OCCO5.

What is the InChIKey of (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?

The InChIKey is NCAQEOULCQQMGY-JMFUVIEWSA-N. The full InChI is InChI=1S/C29H50O2/c1-20(2)7-6-8-21(3)24-11-12-25-23-10-9-22-19-29(30-17-18-31-29)16-15-27(22,4)26(23)13-14-28(24,25)5/h20-26H,6-19H2,1-5H3/t21?,22-,23+,24?,25-,26?,27?,28?/m1/s1.

What are the key properties of (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?

(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] has a molecular weight of 430.72 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 45048634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).