[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate

C44H56O4 — CID 10009439

IUPAC[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate
SMILESCC12CC[C@](C)(COC(=O)c3ccccc3)CC1=C1C=CC3C4(C)CCC(OC(=O)c5ccccc5)C(C)(C)C4CCC3(C)[C@]1(C)CC2
InChIInChI=1S/C44H56O4/c1-39(2)34-20-23-44(7)35(42(34,5)22-21-36(39)48-38(46)31-16-12-9-13-17-31)19-18-32-33-28-40(3,24-25-41(33,4)26-27-43(32,44)6)29-47-37(45)30-14-10-8-11-15-30/h8-19,34-36H,20-29H2,1-7H3/t34?,35?,36?,40-,41?,42?,43+,44?/m0/s1
InChIKeyMVDZLLIXAQJZPH-JQTXPKMCSA-N
MW648.93 g/mol
LogP10.79
Rot. Bonds5

About [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate

[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate (PubChem CID 10009439) has the molecular formula C44H56O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate
PubChem CID10009439
Molecular FormulaC44H56O4
Molecular Weight648.93 g/mol
Exact Mass648.42
IUPAC Name[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate
SMILESCC12CC[C@](C)(COC(=O)c3ccccc3)CC1=C1C=CC3C4(C)CCC(OC(=O)c5ccccc5)C(C)(C)C4CCC3(C)[C@]1(C)CC2
InChIInChI=1S/C44H56O4/c1-39(2)34-20-23-44(7)35(42(34,5)22-21-36(39)48-38(46)31-16-12-9-13-17-31)19-18-32-33-28-40(3,24-25-41(33,4)26-27-43(32,44)6)29-47-37(45)30-14-10-8-11-15-30/h8-19,34-36H,20-29H2,1-7H3/t34?,35?,36?,40-,41?,42?,43+,44?/m0/s1
InChIKeyMVDZLLIXAQJZPH-JQTXPKMCSA-N
XLogP10.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate with MolForge

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Related Compounds

5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]benzene-1,3-dicarboxylic acid
CID 11629265
2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(2-carboxycyclopentene-1-carbonyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]cyclopentene-1-carboxylic acid
CID 11600134
(4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162908667
2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
CID 11599841
[(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl] acetate
CID 14137653
[(2R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aS)-4,10-diacetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl acetate
CID 95370762
[(2R,4R,4aR,6aS,6aS,6bR,8aR,10R,12aS)-4,10-diacetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl acetate
CID 95796275
2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
CID 10008540
4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid
CID 172676699
(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine
CID 11669325
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
CID 131751692
tert-butyl N-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl]carbamate
CID 11512957

Frequently Asked Questions

What is the IUPAC name of [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate?
The IUPAC name of [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate (CID 10009439) is [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate?
The canonical SMILES for [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate is CC12CC[C@](C)(COC(=O)c3ccccc3)CC1=C1C=CC3C4(C)CCC(OC(=O)c5ccccc5)C(C)(C)C4CCC3(C)[C@]1(C)CC2.
What is the InChIKey of [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate?
The InChIKey is MVDZLLIXAQJZPH-JQTXPKMCSA-N. The full InChI is InChI=1S/C44H56O4/c1-39(2)34-20-23-44(7)35(42(34,5)22-21-36(39)48-38(46)31-16-12-9-13-17-31)19-18-32-33-28-40(3,24-25-41(33,4)26-27-43(32,44)6)29-47-37(45)30-14-10-8-11-15-30/h8-19,34-36H,20-29H2,1-7H3/t34?,35?,36?,40-,41?,42?,43+,44?/m0/s1.
What are the key properties of [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate?
[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate has a molecular weight of 648.93 g/mol, XLogP of 10.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate is sourced from PubChem (CID 10009439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).