(4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione

C32H45NO3 — CID 171454230

IUPAC(4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CCO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H45NO3/c1-19-9-12-32(15-16-34)14-13-31(7)26(25(32)20(19)2)22(35)17-24-29(5)18-21(33-8)27(36)28(3,4)23(29)10-11-30(24,31)6/h17-20,23,25-26,34H,9-16H2,1-7H3/t19-,20+,23+,25+,26-,29+,30-,31-,32-/m1/s1
InChIKeyVCHULWLCVGOLAQ-UEAKSGNQSA-N
MW491.72 g/mol
LogP6.80
Rot. Bonds2

About (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione

(4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione (PubChem CID 171454230) has the molecular formula C32H45NO3 and a molecular weight of 491.72 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
PubChem CID171454230
Molecular FormulaC32H45NO3
Molecular Weight491.72 g/mol
Exact Mass491.34
IUPAC Name(4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CCO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H45NO3/c1-19-9-12-32(15-16-34)14-13-31(7)26(25(32)20(19)2)22(35)17-24-29(5)18-21(33-8)27(36)28(3,4)23(29)10-11-30(24,31)6/h17-20,23,25-26,34H,9-16H2,1-7H3/t19-,20+,23+,25+,26-,29+,30-,31-,32-/m1/s1
InChIKeyVCHULWLCVGOLAQ-UEAKSGNQSA-N
XLogP6.80
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-8a-hydroxy-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454383
tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate
CID 171454303
N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide
CID 171454248
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylphosphorylmethyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698755
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 158805726
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454338
N-[4-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2-oxobutyl]acetamide
CID 157069113
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 149177979
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-(2-aminoacetyl)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 163612139
(4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione
CID 160618122
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203254

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione?
The IUPAC name of (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione (CID 171454230) is (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CCO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione?
The InChIKey is VCHULWLCVGOLAQ-UEAKSGNQSA-N. The full InChI is InChI=1S/C32H45NO3/c1-19-9-12-32(15-16-34)14-13-31(7)26(25(32)20(19)2)22(35)17-24-29(5)18-21(33-8)27(36)28(3,4)23(29)10-11-30(24,31)6/h17-20,23,25-26,34H,9-16H2,1-7H3/t19-,20+,23+,25+,26-,29+,30-,31-,32-/m1/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione?
(4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione has a molecular weight of 491.72 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione is sourced from PubChem (CID 171454230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).