(4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione

C32H45N5O2 — CID 88955994

IUPAC(4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](c6nnn(C)n6)C5CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H45N5O2/c1-28(2)15-19-18(20(16-28)27-34-36-37(9)35-27)10-12-32(7)25(19)22(38)14-24-30(5)17-21(33-8)26(39)29(3,4)23(30)11-13-31(24,32)6/h17-20,23-25H,10-16H2,1-7,9H3/t18?,19-,20-,23+,24-,25+,30+,31-,32-/m1/s1
InChIKeyAVHODJHJKFBFFX-VKIQJANESA-N
MW531.75 g/mol
LogP6.19
Rot. Bonds1

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

(4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione (PubChem CID 88955994) has the molecular formula C32H45N5O2 and a molecular weight of 531.75 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione.

Molecular Properties

Compound Name(4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione
PubChem CID88955994
Molecular FormulaC32H45N5O2
Molecular Weight531.75 g/mol
Exact Mass531.36
IUPAC Name(4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](c6nnn(C)n6)C5CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H45N5O2/c1-28(2)15-19-18(20(16-28)27-34-36-37(9)35-27)10-12-32(7)25(19)22(38)14-24-30(5)17-21(33-8)26(39)29(3,4)23(30)11-13-31(24,32)6/h17-20,23-25H,10-16H2,1-7,9H3/t18?,19-,20-,23+,24-,25+,30+,31-,32-/m1/s1
InChIKeyAVHODJHJKFBFFX-VKIQJANESA-N
XLogP6.19
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione?
The IUPAC name of (4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione (CID 88955994) is (4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione.
What is the SMILES notation for (4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione?
The canonical SMILES for (4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](c6nnn(C)n6)C5CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione?
The InChIKey is AVHODJHJKFBFFX-VKIQJANESA-N. The full InChI is InChI=1S/C32H45N5O2/c1-28(2)15-19-18(20(16-28)27-34-36-37(9)35-27)10-12-32(7)25(19)22(38)14-24-30(5)17-21(33-8)26(39)29(3,4)23(30)11-13-31(24,32)6/h17-20,23-25H,10-16H2,1-7,9H3/t18?,19-,20-,23+,24-,25+,30+,31-,32-/m1/s1.
What are the key properties of (4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione?
(4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione has a molecular weight of 531.75 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione is sourced from PubChem (CID 88955994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).