propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate

C39H55NO3 — CID 166625111

IUPACpropan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
SMILESCC(C)OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/c5ccncc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C39H55NO3/c1-25(2)43-33(42)39-18-16-34(3,4)24-29(39)28-10-11-31-36(7)23-27(22-26-13-20-40-21-14-26)32(41)35(5,6)30(36)12-15-38(31,9)37(28,8)17-19-39/h10,13-14,20-22,25,29-31H,11-12,15-19,23-24H2,1-9H3/b27-22-/t29-,30-,31+,36-,37+,38+,39-/m0/s1
InChIKeyWNOMCJJUXOJDMH-WAJUKFIMSA-N
MW585.87 g/mol
LogP9.40
Rot. Bonds3

About propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate

propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate (PubChem CID 166625111) has the molecular formula C39H55NO3 and a molecular weight of 585.87 g/mol. Its IUPAC name is propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
PubChem CID166625111
Molecular FormulaC39H55NO3
Molecular Weight585.87 g/mol
Exact Mass585.42
IUPAC Namepropan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
SMILESCC(C)OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/c5ccncc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C39H55NO3/c1-25(2)43-33(42)39-18-16-34(3,4)24-29(39)28-10-11-31-36(7)23-27(22-26-13-20-40-21-14-26)32(41)35(5,6)30(36)12-15-38(31,9)37(28,8)17-19-39/h10,13-14,20-22,25,29-31H,11-12,15-19,23-24H2,1-9H3/b27-22-/t29-,30-,31+,36-,37+,38+,39-/m0/s1
InChIKeyWNOMCJJUXOJDMH-WAJUKFIMSA-N
XLogP9.40
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate with MolForge

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-3-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid
CID 155812672
methyl (4aS,6aS,6aS,6bR,8aS,11Z,12aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
CID 97311756
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid
CID 131846611
methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
CID 131879241
(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 45482885
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10840295
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-formyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10720020
(1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(hydroxymethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 71454700
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
3-hydroxy-2-methoxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 619167
methyl (3aS,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10598538
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 22294582

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate?
The IUPAC name of propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate (CID 166625111) is propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate.
What is the SMILES notation for propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate?
The canonical SMILES for propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate is CC(C)OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/c5ccncc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate?
The InChIKey is WNOMCJJUXOJDMH-WAJUKFIMSA-N. The full InChI is InChI=1S/C39H55NO3/c1-25(2)43-33(42)39-18-16-34(3,4)24-29(39)28-10-11-31-36(7)23-27(22-26-13-20-40-21-14-26)32(41)35(5,6)30(36)12-15-38(31,9)37(28,8)17-19-39/h10,13-14,20-22,25,29-31H,11-12,15-19,23-24H2,1-9H3/b27-22-/t29-,30-,31+,36-,37+,38+,39-/m0/s1.
What are the key properties of propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate?
propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate has a molecular weight of 585.87 g/mol, XLogP of 9.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 166625111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).