methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate

C28H38O5 — CID 163034322

IUPACmethyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate
SMILESCOC(=O)/C=C1\C(C(C)=O)=CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]21C
InChIInChI=1S/C28H38O5/c1-16-14-21-26(4,24(32)23(16)31)11-13-27(5)20-9-8-18(17(2)29)19(15-22(30)33-7)25(20,3)10-12-28(21,27)6/h8-9,15-16,21,24,32H,10-14H2,1-7H3/b19-15+/t16-,21-,24-,25+,26-,27-,28+/m1/s1
InChIKeyAXTDWQFUQQFNPB-HPSZYYLOSA-N
MW454.61 g/mol
LogP4.74
Rot. Bonds2

About methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate

methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate (PubChem CID 163034322) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate
PubChem CID163034322
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Namemethyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate
SMILESCOC(=O)/C=C1\C(C(C)=O)=CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]21C
InChIInChI=1S/C28H38O5/c1-16-14-21-26(4,24(32)23(16)31)11-13-27(5)20-9-8-18(17(2)29)19(15-22(30)33-7)25(20,3)10-12-28(21,27)6/h8-9,15-16,21,24,32H,10-14H2,1-7H3/b19-15+/t16-,21-,24-,25+,26-,27-,28+/m1/s1
InChIKeyAXTDWQFUQQFNPB-HPSZYYLOSA-N
XLogP4.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate 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

9-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
CID 173013825
(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 167652990
(12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate
CID 24995479
methyl (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 10928927
(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 163642757
methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
CID 14707060
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate
CID 15317980
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203
(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 175315473
methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
CID 162820546
(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 165387097

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate (CID 163034322) is methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate is COC(=O)/C=C1\C(C(C)=O)=CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]21C.
What is the InChIKey of methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate?
The InChIKey is AXTDWQFUQQFNPB-HPSZYYLOSA-N. The full InChI is InChI=1S/C28H38O5/c1-16-14-21-26(4,24(32)23(16)31)11-13-27(5)20-9-8-18(17(2)29)19(15-22(30)33-7)25(20,3)10-12-28(21,27)6/h8-9,15-16,21,24,32H,10-14H2,1-7H3/b19-15+/t16-,21-,24-,25+,26-,27-,28+/m1/s1.
What are the key properties of methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate?
methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate has a molecular weight of 454.61 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4bS,6aR,7S,9R,10aS,10bS,12aR)-2-acetyl-7-hydroxy-4b,6a,9,10b,12a-pentamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetate is sourced from PubChem (CID 163034322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).