(2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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]

C29H49IO2 — CID 101281514

About (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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]

(2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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 101281514) has the molecular formula C29H49IO2 and a molecular weight of 556.61 g/mol. Its IUPAC name is (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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: (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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: 101281514
• Molecular Formula: C29H49IO2
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.28
• IUPAC Name: (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(OCCO5)[C@H](I)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H49IO2/c1-19(2)7-6-8-20(3)23-11-12-24-22-10-9-21-17-29(31-15-16-32-29)26(30)18-28(21,5)25(22)13-14-27(23,24)4/h19-26H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1
• InChIKey: VUYVBINDYFPGBI-JPOBPWGRSA-N
• XLogP: 8.26
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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 (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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 101281514) is (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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 (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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 (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(OCCO5)[C@H](I)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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 VUYVBINDYFPGBI-JPOBPWGRSA-N. The full InChI is InChI=1S/C29H49IO2/c1-19(2)7-6-8-20(3)23-11-12-24-22-10-9-21-17-29(31-15-16-32-29)26(30)18-28(21,5)25(22)13-14-27(23,24)4/h19-26H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1.

What are the key properties of (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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]?

(2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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 556.61 g/mol, XLogP of 8.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-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 101281514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).