9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate

C38H48N2O4 — CID 123592032

IUPAC9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate
SMILESCC1(C)C(=NOCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C38H48N2O4/c1-36(2)32-15-13-28-30-14-16-34(41)38(30,4)19-17-31(28)37(32,3)20-18-33(36)40-44-22-21-39-35(42)43-23-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-12,28-32H,13-23H2,1-4H3,(H,39,42)/t28-,30-,31-,32?,37+,38-/m0/s1
InChIKeyMZPKRUJNXDJNBP-NSPNBXATSA-N
MW596.81 g/mol
LogP8.15
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate (PubChem CID 123592032) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate
PubChem CID123592032
Molecular FormulaC38H48N2O4
Molecular Weight596.81 g/mol
Exact Mass596.36
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate
SMILESCC1(C)C(=NOCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C38H48N2O4/c1-36(2)32-15-13-28-30-14-16-34(41)38(30,4)19-17-31(28)37(32,3)20-18-33(36)40-44-22-21-39-35(42)43-23-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-12,28-32H,13-23H2,1-4H3,(H,39,42)/t28-,30-,31-,32?,37+,38-/m0/s1
InChIKeyMZPKRUJNXDJNBP-NSPNBXATSA-N
XLogP8.15
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;but-2-enedioic acid
CID 160555405
(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 87574305
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
(3E,4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-[2-(methylamino)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 25261273
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[2-(2-aminoethoxy)ethyl]carbamate;hydrochloride
CID 2756222
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547
(5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 71717200
[(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 58483147
9H-fluoren-9-ylmethyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 11648094
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134528524

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate (CID 123592032) is 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate is CC1(C)C(=NOCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate?
The InChIKey is MZPKRUJNXDJNBP-NSPNBXATSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-36(2)32-15-13-28-30-14-16-34(41)38(30,4)19-17-31(28)37(32,3)20-18-33(36)40-44-22-21-39-35(42)43-23-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-12,28-32H,13-23H2,1-4H3,(H,39,42)/t28-,30-,31-,32?,37+,38-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate has a molecular weight of 596.81 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate is sourced from PubChem (CID 123592032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).