1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea

C31H43N3O3 — CID 166849040

IUPAC1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea
SMILESCNC(=O)N[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)[C@@H](C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H43N3O3/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)36)14-22(35)24-21-16-27(2,3)10-12-31(21,34-26(37)33-7)13-11-30(24,29)6/h14-15,18,20-21,24H,8-13,16H2,1-7H3,(H2,33,34,37)/t18-,20?,21?,24?,28-,29+,30+,31-/m0/s1
InChIKeyUSCAUPRFVABXEJ-RTTRLJLUSA-N
MW505.70 g/mol
LogP5.50
Rot. Bonds1

About 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea

1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea (PubChem CID 166849040) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea
PubChem CID166849040
Molecular FormulaC31H43N3O3
Molecular Weight505.70 g/mol
Exact Mass505.33
IUPAC Name1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea
SMILESCNC(=O)N[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)[C@@H](C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H43N3O3/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)36)14-22(35)24-21-16-27(2,3)10-12-31(21,34-26(37)33-7)13-11-30(24,29)6/h14-15,18,20-21,24H,8-13,16H2,1-7H3,(H2,33,34,37)/t18-,20?,21?,24?,28-,29+,30+,31-/m0/s1
InChIKeyUSCAUPRFVABXEJ-RTTRLJLUSA-N
XLogP5.50
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea?
The IUPAC name of 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea (CID 166849040) is 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea.
What is the SMILES notation for 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea?
The canonical SMILES for 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea is CNC(=O)N[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)[C@@H](C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea?
The InChIKey is USCAUPRFVABXEJ-RTTRLJLUSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)36)14-22(35)24-21-16-27(2,3)10-12-31(21,34-26(37)33-7)13-11-30(24,29)6/h14-15,18,20-21,24H,8-13,16H2,1-7H3,(H2,33,34,37)/t18-,20?,21?,24?,28-,29+,30+,31-/m0/s1.
What are the key properties of 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea?
1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea has a molecular weight of 505.70 g/mol, XLogP of 5.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea is sourced from PubChem (CID 166849040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).