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

C34H49N3O3 — CID 156517276

IUPAC1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@]12CCC(C)(C)C[C@@]1(C)[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H49N3O3/c1-28(2)12-14-34(20-37-27(40)36-9)15-13-32(7)25(33(34,8)19-28)22(38)16-24-30(5)17-21(18-35)26(39)29(3,4)23(30)10-11-31(24,32)6/h16-17,23,25H,10-15,19-20H2,1-9H3,(H2,36,37,40)/t23?,25-,30-,31+,32+,33-,34+/m0/s1
InChIKeyMENSDFPQQDLGNZ-BJLZAKPQSA-N
MW547.78 g/mol
LogP6.53
Rot. Bonds2

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

1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea (PubChem CID 156517276) has the molecular formula C34H49N3O3 and a molecular weight of 547.78 g/mol. Its IUPAC name is 1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea
PubChem CID156517276
Molecular FormulaC34H49N3O3
Molecular Weight547.78 g/mol
Exact Mass547.38
IUPAC Name1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@]12CCC(C)(C)C[C@@]1(C)[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H49N3O3/c1-28(2)12-14-34(20-37-27(40)36-9)15-13-32(7)25(33(34,8)19-28)22(38)16-24-30(5)17-21(18-35)26(39)29(3,4)23(30)10-11-31(24,32)6/h16-17,23,25H,10-15,19-20H2,1-9H3,(H2,36,37,40)/t23?,25-,30-,31+,32+,33-,34+/m0/s1
InChIKeyMENSDFPQQDLGNZ-BJLZAKPQSA-N
XLogP6.53
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate
CID 156798260
1-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)-3-ethylurea
CID 77232605
1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 66772975
(1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile
CID 126683498
(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid;(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-N,2,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 160974801
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoic acid
CID 67434522
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 67433918
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 166848862

Frequently Asked Questions

What is the IUPAC name of 1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea (CID 156517276) is 1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea is CNC(=O)NC[C@]12CCC(C)(C)C[C@@]1(C)[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea?
The InChIKey is MENSDFPQQDLGNZ-BJLZAKPQSA-N. The full InChI is InChI=1S/C34H49N3O3/c1-28(2)12-14-34(20-37-27(40)36-9)15-13-32(7)25(33(34,8)19-28)22(38)16-24-30(5)17-21(18-35)26(39)29(3,4)23(30)10-11-31(24,32)6/h16-17,23,25H,10-15,19-20H2,1-9H3,(H2,36,37,40)/t23?,25-,30-,31+,32+,33-,34+/m0/s1.
What are the key properties of 1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea?
1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea has a molecular weight of 547.78 g/mol, XLogP of 6.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea is sourced from PubChem (CID 156517276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).