(5S,10S,13R,17R)-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-dithiane]

C30H52S2 — CID 134937017

About (5S,10S,13R,17R)-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-dithiane]

(5S,10S,13R,17R)-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-dithiane] (PubChem CID 134937017) has the molecular formula C30H52S2 and a molecular weight of 476.88 g/mol. Its IUPAC name is (5S,10S,13R,17R)-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-dithiane].

Molecular Properties

• Compound Name: (5S,10S,13R,17R)-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-dithiane]
• PubChem CID: 134937017
• Molecular Formula: C30H52S2
• Molecular Weight: 476.88 g/mol
• Exact Mass: 476.35
• IUPAC Name: (5S,10S,13R,17R)-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-dithiane]
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)SCCCS5
• InChI: InChI=1S/C30H52S2/c1-21(2)8-6-9-22(3)25-12-13-26-24-11-10-23-20-30(31-18-7-19-32-30)17-16-28(23,4)27(24)14-15-29(25,26)5/h21-27H,6-20H2,1-5H3/t22-,23+,24?,25-,26?,27?,28+,29-/m1/s1
• InChIKey: MADRBQJDKNVWOI-BETRDLPQSA-N
• XLogP: 9.67
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.88
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R,17R)-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-dithiane]?

The IUPAC name of (5S,10S,13R,17R)-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-dithiane] (CID 134937017) is (5S,10S,13R,17R)-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-dithiane].

What is the SMILES notation for (5S,10S,13R,17R)-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-dithiane]?

The canonical SMILES for (5S,10S,13R,17R)-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-dithiane] is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)SCCCS5.

What is the InChIKey of (5S,10S,13R,17R)-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-dithiane]?

The InChIKey is MADRBQJDKNVWOI-BETRDLPQSA-N. The full InChI is InChI=1S/C30H52S2/c1-21(2)8-6-9-22(3)25-12-13-26-24-11-10-23-20-30(31-18-7-19-32-30)17-16-28(23,4)27(24)14-15-29(25,26)5/h21-27H,6-20H2,1-5H3/t22-,23+,24?,25-,26?,27?,28+,29-/m1/s1.

What are the key properties of (5S,10S,13R,17R)-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-dithiane]?

(5S,10S,13R,17R)-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-dithiane] has a molecular weight of 476.88 g/mol, XLogP of 9.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10S,13R,17R)-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-dithiane] is sourced from PubChem (CID 134937017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).