(2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol

C35H60O5 — CID 142467845

About (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol

(2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol (PubChem CID 142467845) has the molecular formula C35H60O5 and a molecular weight of 560.86 g/mol. Its IUPAC name is (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol.

Molecular Properties

• Compound Name: (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol
• PubChem CID: 142467845
• Molecular Formula: C35H60O5
• Molecular Weight: 560.86 g/mol
• Exact Mass: 560.44
• IUPAC Name: (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol
• SMILES: C[C@H](CCCC(C)(C)O)C1CCC2C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](O)C[C@@H](CO)O5)C4(C)C)[C@]3(C)CC[C@@]21C
• InChI: InChI=1S/C35H60O5/c1-22(9-8-16-32(2,3)38)25-10-12-28-29-13-11-26-27(35(29,7)18-17-34(25,28)6)14-15-30(33(26,4)5)40-31-20-23(37)19-24(21-36)39-31/h11,22-25,27-31,36-38H,8-10,12-21H2,1-7H3/t22-,23+,24+,25?,27?,28?,29?,30+,31+,34-,35+/m1/s1
• InChIKey: NDFPXVXWTGCYLJ-NVXYZUTJSA-N
• XLogP: 7.02
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol?

The IUPAC name of (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol (CID 142467845) is (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol.

What is the SMILES notation for (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol?

The canonical SMILES for (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol is C[C@H](CCCC(C)(C)O)C1CCC2C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](O)C[C@@H](CO)O5)C4(C)C)[C@]3(C)CC[C@@]21C.

What is the InChIKey of (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol?

The InChIKey is NDFPXVXWTGCYLJ-NVXYZUTJSA-N. The full InChI is InChI=1S/C35H60O5/c1-22(9-8-16-32(2,3)38)25-10-12-28-29-13-11-26-27(35(29,7)18-17-34(25,28)6)14-15-30(33(26,4)5)40-31-20-23(37)19-24(21-36)39-31/h11,22-25,27-31,36-38H,8-10,12-21H2,1-7H3/t22-,23+,24+,25?,27?,28?,29?,30+,31+,34-,35+/m1/s1.

What are the key properties of (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol?

(2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol has a molecular weight of 560.86 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol is sourced from PubChem (CID 142467845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).