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

C31H55NO5 — CID 170379168

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

(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 170379168) has the molecular formula C31H55NO5 and a molecular weight of 521.78 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 170379168
• Molecular Formula: C31H55NO5
• Molecular Weight: 521.78 g/mol
• Exact Mass: 521.41
• IUPAC Name: (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(N)=O)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12
• InChI: InChI=1S/C31H55NO5/c1-8-21-24-15-19(2)13-14-30(24,4)25-16-26(36-17-34-6)31(5)22(20(3)9-12-27(32)33)10-11-23(31)28(25)29(21)37-18-35-7/h19-26,28-29H,8-18H2,1-7H3,(H2,32,33)/t19-,20-,21-,22-,23?,24+,25?,26+,28?,29?,30+,31-/m1/s1
• InChIKey: JDZAXVOBPNQNPC-GUXWMXOGSA-N
• XLogP: 6.02
• TPSA: 80.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.78
LogP ≤ 5	6.02
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,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 170379168) is (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

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

The canonical SMILES for (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CCC(N)=O)[C@@]3(C)[C@@H](OCOC)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.

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

The InChIKey is JDZAXVOBPNQNPC-GUXWMXOGSA-N. The full InChI is InChI=1S/C31H55NO5/c1-8-21-24-15-19(2)13-14-30(24,4)25-16-26(36-17-34-6)31(5)22(20(3)9-12-27(32)33)10-11-23(31)28(25)29(21)37-18-35-7/h19-26,28-29H,8-18H2,1-7H3,(H2,32,33)/t19-,20-,21-,22-,23?,24+,25?,26+,28?,29?,30+,31-/m1/s1.

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

(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 521.78 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-7,12-bis(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 170379168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).