[(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C82H110N2O6 — CID 139188248

IUPAC[(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](NC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](NC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/2C41H55NO3/c2*1-27(2)13-12-14-28(3)32-21-22-33-31-19-20-35-37(42-38(43)29-15-8-6-9-16-29)36(45-39(44)30-17-10-7-11-18-30)24-26-41(35,5)34(31)23-25-40(32,33)4/h2*6-11,15-18,20,27-28,31-34,36-37H,12-14,19,21-26H2,1-5H3,(H,42,43)/t2*28-,31+,32-,33+,34+,36+,37-,40-,41-/m11/s1
InChIKeyVXTYGAVKRCQLGN-LUEMAYQJSA-N
MW1219.79 g/mol
LogP19.32
Rot. Bonds18

About [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 139188248) has the molecular formula C82H110N2O6 and a molecular weight of 1219.79 g/mol. Its IUPAC name is [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID139188248
Molecular FormulaC82H110N2O6
Molecular Weight1219.79 g/mol
Exact Mass1218.84
IUPAC Name[(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](NC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](NC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/2C41H55NO3/c2*1-27(2)13-12-14-28(3)32-21-22-33-31-19-20-35-37(42-38(43)29-15-8-6-9-16-29)36(45-39(44)30-17-10-7-11-18-30)24-26-41(35,5)34(31)23-25-40(32,33)4/h2*6-11,15-18,20,27-28,31-34,36-37H,12-14,19,21-26H2,1-5H3,(H,42,43)/t2*28-,31+,32-,33+,34+,36+,37-,40-,41-/m11/s1
InChIKeyVXTYGAVKRCQLGN-LUEMAYQJSA-N
XLogP19.32
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.79
LogP ≤ 519.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 44584024
S-15261
CID 3074609
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703042
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703202
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
CID 46703340
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
CID 46703341
benzyl (2S)-6-[[(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 44417264
benzyl (2S)-6-[[(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 44417310
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703041
2-[[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-benzoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
CID 168269147
Buxmicrophylline E
CID 45267915
[(2S,3R,24R,25S)-2,25-dibenzamido-24-benzoyloxyhexacosan-3-yl] benzoate
CID 44308563

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 139188248) is [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](NC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](NC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is VXTYGAVKRCQLGN-LUEMAYQJSA-N. The full InChI is InChI=1S/2C41H55NO3/c2*1-27(2)13-12-14-28(3)32-21-22-33-31-19-20-35-37(42-38(43)29-15-8-6-9-16-29)36(45-39(44)30-17-10-7-11-18-30)24-26-41(35,5)34(31)23-25-40(32,33)4/h2*6-11,15-18,20,27-28,31-34,36-37H,12-14,19,21-26H2,1-5H3,(H,42,43)/t2*28-,31+,32-,33+,34+,36+,37-,40-,41-/m11/s1.
What are the key properties of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 1219.79 g/mol, XLogP of 19.32, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 139188248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).