2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid

C31H46BrN3O5 — CID 90852922

IUPAC2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1C[C@@]2(C)C(CC(O)C3[C@@]4(C)CC[C@@H](N=[N+]=[N-])[C@@H](C)C4CC[C@@]32C)C1=C(CCC(Br)=C(C)C)C(=O)O
InChIInChI=1S/C31H46BrN3O5/c1-16(2)22(32)9-8-19(28(38)39)26-21-14-24(37)27-29(5)12-11-23(34-35-33)17(3)20(29)10-13-30(27,6)31(21,7)15-25(26)40-18(4)36/h17,20-21,23-25,27,37H,8-15H2,1-7H3,(H,38,39)/t17-,20?,21?,23+,24?,25-,27?,29-,30-,31-/m0/s1
InChIKeyTUTRTKAQYSCCRL-PGOQKEQSSA-N
MW620.63 g/mol
LogP7.71
Rot. Bonds6

About 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid

2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid (PubChem CID 90852922) has the molecular formula C31H46BrN3O5 and a molecular weight of 620.63 g/mol. Its IUPAC name is 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid
PubChem CID90852922
Molecular FormulaC31H46BrN3O5
Molecular Weight620.63 g/mol
Exact Mass619.26
IUPAC Name2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1C[C@@]2(C)C(CC(O)C3[C@@]4(C)CC[C@@H](N=[N+]=[N-])[C@@H](C)C4CC[C@@]32C)C1=C(CCC(Br)=C(C)C)C(=O)O
InChIInChI=1S/C31H46BrN3O5/c1-16(2)22(32)9-8-19(28(38)39)26-21-14-24(37)27-29(5)12-11-23(34-35-33)17(3)20(29)10-13-30(27,6)31(21,7)15-25(26)40-18(4)36/h17,20-21,23-25,27,37H,8-15H2,1-7H3,(H,38,39)/t17-,20?,21?,23+,24?,25-,27?,29-,30-,31-/m0/s1
InChIKeyTUTRTKAQYSCCRL-PGOQKEQSSA-N
XLogP7.71
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid 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

(2Z)-2-[(3S,4S,8S,9S,10S,11R,14S,16S)-16-acetyloxy-3-bromo-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid
CID 11273812
(2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 24850291
(2Z)-2-[(3R,4S,5S,8S,10S,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-chloro-6-methylhept-5-enoic acid
CID 24850447
acetyloxymethyl (2Z)-2-[(3R,4S,8S,10S,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoate
CID 161497352
acetyloxymethyl (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoate
CID 24850448
acetyloxymethyl 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoate
CID 91530889
(2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 11957550
(2Z)-2-[(3S,4R,5R,8S,9R,10R,11S,13S,14R,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 124932933
(2E)-2-[(3S,4S,5R,8S,9R,10R,11S,13S,14R,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 124900730
2-(16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
CID 3443
2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoate
CID 87847638
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid
CID 164586051

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid?
The IUPAC name of 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid (CID 90852922) is 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid.
What is the SMILES notation for 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid?
The canonical SMILES for 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid is CC(=O)O[C@H]1C[C@@]2(C)C(CC(O)C3[C@@]4(C)CC[C@@H](N=[N+]=[N-])[C@@H](C)C4CC[C@@]32C)C1=C(CCC(Br)=C(C)C)C(=O)O.
What is the InChIKey of 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid?
The InChIKey is TUTRTKAQYSCCRL-PGOQKEQSSA-N. The full InChI is InChI=1S/C31H46BrN3O5/c1-16(2)22(32)9-8-19(28(38)39)26-21-14-24(37)27-29(5)12-11-23(34-35-33)17(3)20(29)10-13-30(27,6)31(21,7)15-25(26)40-18(4)36/h17,20-21,23-25,27,37H,8-15H2,1-7H3,(H,38,39)/t17-,20?,21?,23+,24?,25-,27?,29-,30-,31-/m0/s1.
What are the key properties of 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid?
2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid has a molecular weight of 620.63 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,8S,10S,11R,14S,16S)-16-acetyloxy-3-azido-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-bromo-6-methylhept-5-enoic acid is sourced from PubChem (CID 90852922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).