benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate

C41H58O7 — CID 154678104

IUPACbenzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
SMILESCOC(=O)COC[C@@]1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C41H58O7/c1-35(34(45)48-23-27-12-10-9-11-13-27)18-19-36(2)20-21-39(5)30(41(36,7)25-35)22-28(42)33-37(3)16-15-31(43)38(4,26-47-24-32(44)46-8)29(37)14-17-40(33,39)6/h9-13,22,29,31,33,43H,14-21,23-26H2,1-8H3/t29?,31-,33+,35-,36+,37-,38-,39+,40+,41-/m0/s1
InChIKeyKVTSCDCLENUVOB-CJEGYQIYSA-N
MW662.91 g/mol
LogP7.63
Rot. Bonds7

About benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate

benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate (PubChem CID 154678104) has the molecular formula C41H58O7 and a molecular weight of 662.91 g/mol. Its IUPAC name is benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
PubChem CID154678104
Molecular FormulaC41H58O7
Molecular Weight662.91 g/mol
Exact Mass662.42
IUPAC Namebenzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
SMILESCOC(=O)COC[C@@]1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C41H58O7/c1-35(34(45)48-23-27-12-10-9-11-13-27)18-19-36(2)20-21-39(5)30(41(36,7)25-35)22-28(42)33-37(3)16-15-31(43)38(4,26-47-24-32(44)46-8)29(37)14-17-40(33,39)6/h9-13,22,29,31,33,43H,14-21,23-26H2,1-8H3/t29?,31-,33+,35-,36+,37-,38-,39+,40+,41-/m0/s1
InChIKeyKVTSCDCLENUVOB-CJEGYQIYSA-N
XLogP7.63
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate 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

benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 174159119
benzyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 57182521
benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 142548269
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(3-methoxy-3-oxopropanoyl)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 138502269
(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid
CID 175952393
benzyl (2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 170128522
2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate
CID 138502383
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene
CID 165109156
benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate
CID 50939530
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 155538970
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10E,12aS)-10-hydroxyimino-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 142548302
benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylate
CID 160910388

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?
The IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate (CID 154678104) is benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate.
What is the SMILES notation for benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?
The canonical SMILES for benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate is COC(=O)COC[C@@]1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?
The InChIKey is KVTSCDCLENUVOB-CJEGYQIYSA-N. The full InChI is InChI=1S/C41H58O7/c1-35(34(45)48-23-27-12-10-9-11-13-27)18-19-36(2)20-21-39(5)30(41(36,7)25-35)22-28(42)33-37(3)16-15-31(43)38(4,26-47-24-32(44)46-8)29(37)14-17-40(33,39)6/h9-13,22,29,31,33,43H,14-21,23-26H2,1-8H3/t29?,31-,33+,35-,36+,37-,38-,39+,40+,41-/m0/s1.
What are the key properties of benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?
benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate has a molecular weight of 662.91 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate is sourced from PubChem (CID 154678104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).