(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide

C33H47N3O4 — CID 67048047

IUPAC(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide
SMILESCC(=O)NNC(=O)[C@@H]1CC(C)(C)C[C@H]2[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C[C@@H]2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C33H47N3O4/c1-18(37)35-36-28(40)22-16-29(2,3)15-21-20(22)9-11-33(8)26(21)23(38)13-25-31(6)14-19(17-34)27(39)30(4,5)24(31)10-12-32(25,33)7/h14,20-22,24-26H,9-13,15-16H2,1-8H3,(H,35,37)(H,36,40)/t20-,21-,22+,24-,25+,26-,31-,32+,33+/m0/s1
InChIKeyBIXMCOQXIGVKQU-SARFTQRZSA-N
MW549.76 g/mol
LogP5.31
Rot. Bonds1

About (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide

(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide (PubChem CID 67048047) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide.

Molecular Properties

Compound Name(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide
PubChem CID67048047
Molecular FormulaC33H47N3O4
Molecular Weight549.76 g/mol
Exact Mass549.36
IUPAC Name(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide
SMILESCC(=O)NNC(=O)[C@@H]1CC(C)(C)C[C@H]2[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C[C@@H]2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C33H47N3O4/c1-18(37)35-36-28(40)22-16-29(2,3)15-21-20(22)9-11-33(8)26(21)23(38)13-25-31(6)14-19(17-34)27(39)30(4,5)24(31)10-12-32(25,33)7/h14,20-22,24-26H,9-13,15-16H2,1-8H3,(H,35,37)(H,36,40)/t20-,21-,22+,24-,25+,26-,31-,32+,33+/m0/s1
InChIKeyBIXMCOQXIGVKQU-SARFTQRZSA-N
XLogP5.31
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide?
The IUPAC name of (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide (CID 67048047) is (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide.
What is the SMILES notation for (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide?
The canonical SMILES for (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide is CC(=O)NNC(=O)[C@@H]1CC(C)(C)C[C@H]2[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C[C@@H]2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide?
The InChIKey is BIXMCOQXIGVKQU-SARFTQRZSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-18(37)35-36-28(40)22-16-29(2,3)15-21-20(22)9-11-33(8)26(21)23(38)13-25-31(6)14-19(17-34)27(39)30(4,5)24(31)10-12-32(25,33)7/h14,20-22,24-26H,9-13,15-16H2,1-8H3,(H,35,37)(H,36,40)/t20-,21-,22+,24-,25+,26-,31-,32+,33+/m0/s1.
What are the key properties of (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide?
(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide has a molecular weight of 549.76 g/mol, XLogP of 5.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide is sourced from PubChem (CID 67048047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).