(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol

C28H50O5 — CID 154776189

About (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol (PubChem CID 154776189) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
• PubChem CID: 154776189
• Molecular Formula: C28H50O5
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.37
• IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
• SMILES: COCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OCOC)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCO)CC[C@@H]12
• InChI: InChI=1S/C28H50O5/c1-19(7-6-14-29)22-8-9-23-26-24(11-13-28(22,23)3)27(2)12-10-21(32-17-30-4)15-20(27)16-25(26)33-18-31-5/h19-26,29H,6-18H2,1-5H3/t19-,20+,21-,22-,23+,24+,25-,26+,27+,28-/m1/s1
• InChIKey: FNFLNUKGBNKJNU-KMYXJVIYSA-N
• XLogP: 5.64
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?

The IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol (CID 154776189) is (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol.

What is the SMILES notation for (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?

The canonical SMILES for (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol is COCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OCOC)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCO)CC[C@@H]12.

What is the InChIKey of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?

The InChIKey is FNFLNUKGBNKJNU-KMYXJVIYSA-N. The full InChI is InChI=1S/C28H50O5/c1-19(7-6-14-29)22-8-9-23-26-24(11-13-28(22,23)3)27(2)12-10-21(32-17-30-4)15-20(27)16-25(26)33-18-31-5/h19-26,29H,6-18H2,1-5H3/t19-,20+,21-,22-,23+,24+,25-,26+,27+,28-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol has a molecular weight of 466.70 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol is sourced from PubChem (CID 154776189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).