(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile

C32H45NO4 — CID 73335604

IUPAC(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile
SMILESCOC[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO4/c1-26(2)11-13-31(19-37-8)14-12-30(7)29(6)10-9-21-27(3,4)25(35)20(18-33)16-28(21,5)22(29)15-24(34)32(30,36)23(31)17-26/h15-16,21,23,36H,9-14,17,19H2,1-8H3/t21-,23?,28-,29+,30-,31+,32+/m0/s1
InChIKeyRFDARQJRJXCBTA-FOAHVPTJSA-N
MW507.72 g/mol
LogP5.97
Rot. Bonds2

About (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile

(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile (PubChem CID 73335604) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile
PubChem CID73335604
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile
SMILESCOC[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO4/c1-26(2)11-13-31(19-37-8)14-12-30(7)29(6)10-9-21-27(3,4)25(35)20(18-33)16-28(21,5)22(29)15-24(34)32(30,36)23(31)17-26/h15-16,21,23,36H,9-14,17,19H2,1-8H3/t21-,23?,28-,29+,30-,31+,32+/m0/s1
InChIKeyRFDARQJRJXCBTA-FOAHVPTJSA-N
XLogP5.97
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile with MolForge

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Related Compounds

(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-(2-methoxyethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 73387594
methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate
CID 90088002
methyl N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]sulfamate
CID 140635641
[(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid
CID 146506163
1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea
CID 122509512
N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methanesulfonamide
CID 90000267
N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-hydroxypropanamide
CID 122509519
N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide
CID 90000120
11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 90003930
N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide
CID 90000407
(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 73335697
(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 73387681

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile (CID 73335604) is (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile is COC[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile?
The InChIKey is RFDARQJRJXCBTA-FOAHVPTJSA-N. The full InChI is InChI=1S/C32H45NO4/c1-26(2)11-13-31(19-37-8)14-12-30(7)29(6)10-9-21-27(3,4)25(35)20(18-33)16-28(21,5)22(29)15-24(34)32(30,36)23(31)17-26/h15-16,21,23,36H,9-14,17,19H2,1-8H3/t21-,23?,28-,29+,30-,31+,32+/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile?
(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile has a molecular weight of 507.72 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile is sourced from PubChem (CID 73335604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).