[(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C53H95O3P — CID 161051926

About [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

[(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 161051926) has the molecular formula C53H95O3P and a molecular weight of 811.31 g/mol. Its IUPAC name is [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

• Compound Name: [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• PubChem CID: 161051926
• Molecular Formula: C53H95O3P
• Molecular Weight: 811.31 g/mol
• Exact Mass: 810.70
• IUPAC Name: [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES: CC[C@@H](C)[C@H]1CCC2[C@@H]3C(OP)C[C@@H]4CC(C)CC[C@]4(C)C3CC[C@@]21C.CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C29H52O2.C24H43OP/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31;1-6-16(3)18-7-8-19-22-20(10-12-24(18,19)5)23(4)11-9-15(2)13-17(23)14-21(22)25-26/h18-27,30-31H,7-17H2,1-6H3;15-22H,6-14,26H2,1-5H3/t19-,20-,21+,22?,23-,24?,25?,26?,27+,28+,29-;15?,16-,17+,18-,19?,20?,21?,22+,23+,24-/m11/s1
• InChIKey: UCGBSMKSYALJTH-LDFDMMEYSA-N
• XLogP: 14.19
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.31
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The IUPAC name of [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 161051926) is [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

What is the SMILES notation for [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The canonical SMILES for [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CC[C@@H](C)[C@H]1CCC2[C@@H]3C(OP)C[C@@H]4CC(C)CC[C@]4(C)C3CC[C@@]21C.CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)C3CC[C@@]21C)C(C)C.

What is the InChIKey of [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The InChIKey is UCGBSMKSYALJTH-LDFDMMEYSA-N. The full InChI is InChI=1S/C29H52O2.C24H43OP/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31;1-6-16(3)18-7-8-19-22-20(10-12-24(18,19)5)23(4)11-9-15(2)13-17(23)14-21(22)25-26/h18-27,30-31H,7-17H2,1-6H3;15-22H,6-14,26H2,1-5H3/t19-,20-,21+,22?,23-,24?,25?,26?,27+,28+,29-;15?,16-,17+,18-,19?,20?,21?,22+,23+,24-/m11/s1.

What are the key properties of [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

[(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 811.31 g/mol, XLogP of 14.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 161051926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).