(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide

C34H55NO2 — CID 10577619

IUPAC(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCCN(CC)C(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C34H55NO2/c1-10-35(11-2)28(37)31(6)19-18-30(5)20-21-33(8)23(24(30)22-31)12-13-26-32(7)16-15-27(36)29(3,4)25(32)14-17-34(26,33)9/h12,24-26H,10-11,13-22H2,1-9H3/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1
InChIKeyUZMBNSWBDUIFAJ-BVRPFHMCSA-N
MW509.82 g/mol
LogP8.23
Rot. Bonds3

About (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide

(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 10577619) has the molecular formula C34H55NO2 and a molecular weight of 509.82 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID10577619
Molecular FormulaC34H55NO2
Molecular Weight509.82 g/mol
Exact Mass509.42
IUPAC Name(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCCN(CC)C(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C34H55NO2/c1-10-35(11-2)28(37)31(6)19-18-30(5)20-21-33(8)23(24(30)22-31)12-13-26-32(7)16-15-27(36)29(3,4)25(32)14-17-34(26,33)9/h12,24-26H,10-11,13-22H2,1-9H3/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1
InChIKeyUZMBNSWBDUIFAJ-BVRPFHMCSA-N
XLogP8.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide with MolForge

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Related Compounds

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CID 168290682
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide
CID 56659799
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CID 56683599
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxamide
CID 127031581
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 127037419
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 127037420
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CID 127037519
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide
CID 127037520
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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide (CID 10577619) is (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide is CCN(CC)C(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is UZMBNSWBDUIFAJ-BVRPFHMCSA-N. The full InChI is InChI=1S/C34H55NO2/c1-10-35(11-2)28(37)31(6)19-18-30(5)20-21-33(8)23(24(30)22-31)12-13-26-32(7)16-15-27(36)29(3,4)25(32)14-17-34(26,33)9/h12,24-26H,10-11,13-22H2,1-9H3/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1.
What are the key properties of (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide?
(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 509.82 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N,N-diethyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 10577619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).