2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one

C32H45NO4 — CID 170259819

About 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one

2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one (PubChem CID 170259819) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one
• PubChem CID: 170259819
• Molecular Formula: C32H45NO4
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.33
• IUPAC Name: 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one
• SMILES: Cc1ccc2c(=O)oc(CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5C(CC[C@]34C)[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@H]5O)nc2c1
• InChI: InChI=1S/C32H45NO4/c1-18-5-7-22-26(15-18)33-28(37-30(22)36)10-6-19(2)23-8-9-24-29-25(12-14-32(23,24)4)31(3)13-11-21(34)16-20(31)17-27(29)35/h5,7,15,19-21,23-25,27,29,34-35H,6,8-14,16-17H2,1-4H3/t19-,20+,21-,23-,24+,25?,27-,29+,31+,32-/m1/s1
• InChIKey: IPXPTBXVPXCSLK-PBISMAQBSA-N
• XLogP: 6.06
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one?

The IUPAC name of 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one (CID 170259819) is 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one.

What is the SMILES notation for 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one?

The canonical SMILES for 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one is Cc1ccc2c(=O)oc(CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5C(CC[C@]34C)[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@H]5O)nc2c1.

What is the InChIKey of 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one?

The InChIKey is IPXPTBXVPXCSLK-PBISMAQBSA-N. The full InChI is InChI=1S/C32H45NO4/c1-18-5-7-22-26(15-18)33-28(37-30(22)36)10-6-19(2)23-8-9-24-29-25(12-14-32(23,24)4)31(3)13-11-21(34)16-20(31)17-27(29)35/h5,7,15,19-21,23-25,27,29,34-35H,6,8-14,16-17H2,1-4H3/t19-,20+,21-,23-,24+,25?,27-,29+,31+,32-/m1/s1.

What are the key properties of 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one?

2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one has a molecular weight of 507.72 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[(3R,5S,7R,8R,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]butyl]-7-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 170259819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).