(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide

C27H46N2O5 — CID 142613597

About (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide (PubChem CID 142613597) has the molecular formula C27H46N2O5 and a molecular weight of 478.67 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide
• PubChem CID: 142613597
• Molecular Formula: C27H46N2O5
• Molecular Weight: 478.67 g/mol
• Exact Mass: 478.34
• IUPAC Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide
• SMILES: C[C@H](CCC(=O)N[C@H](C)C(=O)NO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H46N2O5/c1-15(5-8-23(32)28-16(2)25(33)29-34)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(30)13-17(26)14-22(24)31/h15-22,24,30-31,34H,5-14H2,1-4H3,(H,28,32)(H,29,33)/t15-,16-,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1
• InChIKey: QZXUTFDBIXGDGL-DPKPGIKMSA-N
• XLogP: 3.40
• TPSA: 118.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.67
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide (CID 142613597) is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide.

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

The canonical SMILES for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide is C[C@H](CCC(=O)N[C@H](C)C(=O)NO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is QZXUTFDBIXGDGL-DPKPGIKMSA-N. The full InChI is InChI=1S/C27H46N2O5/c1-15(5-8-23(32)28-16(2)25(33)29-34)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(30)13-17(26)14-22(24)31/h15-22,24,30-31,34H,5-14H2,1-4H3,(H,28,32)(H,29,33)/t15-,16-,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1.

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

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide has a molecular weight of 478.67 g/mol, XLogP of 3.40, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 142613597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).