(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C29H34FNO7 — CID 70469799

About (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70469799) has the molecular formula C29H34FNO7 and a molecular weight of 527.59 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 70469799
• Molecular Formula: C29H34FNO7
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COCc4ccccc4[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12
• InChI: InChI=1S/C29H34FNO7/c1-17-12-22-20-9-11-28(35,25(34)16-38-15-18-6-4-5-7-23(18)31(36)37)27(20,3)14-24(33)29(22,30)26(2)10-8-19(32)13-21(17)26/h4-8,10,13,17,20,22,24,33,35H,9,11-12,14-16H2,1-3H3/t17-,20-,22-,24-,26-,27-,28-,29-/m0/s1
• InChIKey: ZJSYGJHNZDJETD-QCEHONLSSA-N
• XLogP: 4.03
• TPSA: 126.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 70469799) is (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COCc4ccccc4[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is ZJSYGJHNZDJETD-QCEHONLSSA-N. The full InChI is InChI=1S/C29H34FNO7/c1-17-12-22-20-9-11-28(35,25(34)16-38-15-18-6-4-5-7-23(18)31(36)37)27(20,3)14-24(33)29(22,30)26(2)10-8-19(32)13-21(17)26/h4-8,10,13,17,20,22,24,33,35H,9,11-12,14-16H2,1-3H3/t17-,20-,22-,24-,26-,27-,28-,29-/m0/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 527.59 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70469799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).