2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate

C32H37FN2O11 — CID 91375378

IUPAC2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate
SMILESC[C@@H]1CC2C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)COC(=O)NCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H37FN2O11/c1-18-14-24-23-9-4-19-15-21(36)10-11-29(19,2)31(23,33)25(37)16-30(24,3)32(18,41)26(38)17-45-27(39)34-12-13-44-28(40)46-22-7-5-20(6-8-22)35(42)43/h4-8,10-11,18,23-25,37,41H,9,12-17H2,1-3H3,(H,34,39)/t18-,23?,24?,25?,29?,30?,31+,32+/m1/s1
InChIKeyBNYSFGWJMVMMJV-KUFIYGKYSA-N
MW644.65 g/mol
LogP3.75
Rot. Bonds8

About 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate

2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate (PubChem CID 91375378) has the molecular formula C32H37FN2O11 and a molecular weight of 644.65 g/mol. Its IUPAC name is 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate
PubChem CID91375378
Molecular FormulaC32H37FN2O11
Molecular Weight644.65 g/mol
Exact Mass644.24
IUPAC Name2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate
SMILESC[C@@H]1CC2C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)COC(=O)NCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H37FN2O11/c1-18-14-24-23-9-4-19-15-21(36)10-11-29(19,2)31(23,33)25(37)16-30(24,3)32(18,41)26(38)17-45-27(39)34-12-13-44-28(40)46-22-7-5-20(6-8-22)35(42)43/h4-8,10-11,18,23-25,37,41H,9,12-17H2,1-3H3,(H,34,39)/t18-,23?,24?,25?,29?,30?,31+,32+/m1/s1
InChIKeyBNYSFGWJMVMMJV-KUFIYGKYSA-N
XLogP3.75
TPSA191.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate (CID 91375378) is 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate is C[C@@H]1CC2C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)COC(=O)NCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate?
The InChIKey is BNYSFGWJMVMMJV-KUFIYGKYSA-N. The full InChI is InChI=1S/C32H37FN2O11/c1-18-14-24-23-9-4-19-15-21(36)10-11-29(19,2)31(23,33)25(37)16-30(24,3)32(18,41)26(38)17-45-27(39)34-12-13-44-28(40)46-22-7-5-20(6-8-22)35(42)43/h4-8,10-11,18,23-25,37,41H,9,12-17H2,1-3H3,(H,34,39)/t18-,23?,24?,25?,29?,30?,31+,32+/m1/s1.
What are the key properties of 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate?
2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate has a molecular weight of 644.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 91375378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).