(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione

C34H48N2O4 — CID 88988407

IUPAC(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N5CCOCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C34H48N2O4/c1-21-22-8-9-32(5)26(31(22,4)20-24(35-7)28(21)38)18-25(37)27-23-19-30(2,3)10-12-34(23,13-11-33(27,32)6)29(39)36-14-16-40-17-15-36/h20-23,26-27H,8-19H2,1-6H3/t21-,22-,23-,26+,27-,31-,32+,33+,34-/m0/s1
InChIKeyQFUMZRRKJPRACD-RYQIJDEVSA-N
MW548.77 g/mol
LogP6.11
Rot. Bonds1

About (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione

(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione (PubChem CID 88988407) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione.

Molecular Properties

Compound Name(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione
PubChem CID88988407
Molecular FormulaC34H48N2O4
Molecular Weight548.77 g/mol
Exact Mass548.36
IUPAC Name(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N5CCOCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C34H48N2O4/c1-21-22-8-9-32(5)26(31(22,4)20-24(35-7)28(21)38)18-25(37)27-23-19-30(2,3)10-12-34(23,13-11-33(27,32)6)29(39)36-14-16-40-17-15-36/h20-23,26-27H,8-19H2,1-6H3/t21-,22-,23-,26+,27-,31-,32+,33+,34-/m0/s1
InChIKeyQFUMZRRKJPRACD-RYQIJDEVSA-N
XLogP6.11
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione?
The IUPAC name of (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione (CID 88988407) is (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione.
What is the SMILES notation for (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione?
The canonical SMILES for (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N5CCOCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione?
The InChIKey is QFUMZRRKJPRACD-RYQIJDEVSA-N. The full InChI is InChI=1S/C34H48N2O4/c1-21-22-8-9-32(5)26(31(22,4)20-24(35-7)28(21)38)18-25(37)27-23-19-30(2,3)10-12-34(23,13-11-33(27,32)6)29(39)36-14-16-40-17-15-36/h20-23,26-27H,8-19H2,1-6H3/t21-,22-,23-,26+,27-,31-,32+,33+,34-/m0/s1.
What are the key properties of (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione?
(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione has a molecular weight of 548.77 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione is sourced from PubChem (CID 88988407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).