(3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one

C22H33NO3 — CID 118858322

IUPAC(3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@]2(C)CC[C@]2(C)C(=O)CC[C@@]32C)C1
InChIInChI=1S/C22H33NO3/c1-14-6-8-19(2)15(12-14)16(23(25)26)13-17-20(3)9-7-18(24)22(20,5)11-10-21(17,19)4/h14,17H,6-13H2,1-5H3/t14-,17-,19-,20-,21-,22+/m0/s1
InChIKeyLSQNPGLCRFCUBU-FCGMOTLLSA-N
MW359.51 g/mol
LogP5.54
Rot. Bonds1

About (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one

(3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 118858322) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID118858322
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@]2(C)CC[C@]2(C)C(=O)CC[C@@]32C)C1
InChIInChI=1S/C22H33NO3/c1-14-6-8-19(2)15(12-14)16(23(25)26)13-17-20(3)9-7-18(24)22(20,5)11-10-21(17,19)4/h14,17H,6-13H2,1-5H3/t14-,17-,19-,20-,21-,22+/m0/s1
InChIKeyLSQNPGLCRFCUBU-FCGMOTLLSA-N
XLogP5.54
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 118858322) is (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one is C[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@]2(C)CC[C@]2(C)C(=O)CC[C@@]32C)C1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is LSQNPGLCRFCUBU-FCGMOTLLSA-N. The full InChI is InChI=1S/C22H33NO3/c1-14-6-8-19(2)15(12-14)16(23(25)26)13-17-20(3)9-7-18(24)22(20,5)11-10-21(17,19)4/h14,17H,6-13H2,1-5H3/t14-,17-,19-,20-,21-,22+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 359.51 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-3,9,10,13,14-pentamethyl-6-nitro-1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 118858322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).