N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide

C32H46N2O4S — CID 66884003

IUPACN-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H46N2O4S/c1-9-39(37,38)34-32-14-12-27(2,3)18-21(32)25-22(35)16-24-29(6)17-20(19-33)26(36)28(4,5)23(29)10-11-30(24,7)31(25,8)13-15-32/h16-17,21,23,25,34H,9-15,18H2,1-8H3/t21-,23-,25-,29+,30+,31+,32+/m0/s1
InChIKeyXUBOBYDELWRMFT-OPUWIMKDSA-N
MW554.80 g/mol
LogP5.90
Rot. Bonds3

About N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide

N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide (PubChem CID 66884003) has the molecular formula C32H46N2O4S and a molecular weight of 554.80 g/mol. Its IUPAC name is N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide.

Molecular Properties

Compound NameN-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide
PubChem CID66884003
Molecular FormulaC32H46N2O4S
Molecular Weight554.80 g/mol
Exact Mass554.32
IUPAC NameN-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H46N2O4S/c1-9-39(37,38)34-32-14-12-27(2,3)18-21(32)25-22(35)16-24-29(6)17-20(19-33)26(36)28(4,5)23(29)10-11-30(24,7)31(25,8)13-15-32/h16-17,21,23,25,34H,9-15,18H2,1-8H3/t21-,23-,25-,29+,30+,31+,32+/m0/s1
InChIKeyXUBOBYDELWRMFT-OPUWIMKDSA-N
XLogP5.90
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide with MolForge

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Related Compounds

N-(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)methanesulfonamide
CID 77232640
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
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]ethanesulfonamide
CID 123357179
8a-(cyclopropylsulfanylamino)-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 123992639
(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
N-[(4aS,6aR,6bS,12aS,14aR)-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]cyclopropanecarboxamide
CID 156517277
N-[(4aS,6aR,6bS,12aS,14aR)-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]prop-2-enamide
CID 156517280
N-[(4aS,6aR,6bS,8aR,12aS)-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]prop-2-ynamide
CID 88577610
N-[(4aS,6aR,6bS,8aR,12aS)-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]-2,2-difluorobutanamide
CID 134527075
(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
propan-2-yl N-(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)carbamate
CID 77162487

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide?
The IUPAC name of N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide (CID 66884003) is N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide.
What is the SMILES notation for N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide?
The canonical SMILES for N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide is CCS(=O)(=O)N[C@@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide?
The InChIKey is XUBOBYDELWRMFT-OPUWIMKDSA-N. The full InChI is InChI=1S/C32H46N2O4S/c1-9-39(37,38)34-32-14-12-27(2,3)18-21(32)25-22(35)16-24-29(6)17-20(19-33)26(36)28(4,5)23(29)10-11-30(24,7)31(25,8)13-15-32/h16-17,21,23,25,34H,9-15,18H2,1-8H3/t21-,23-,25-,29+,30+,31+,32+/m0/s1.
What are the key properties of N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide?
N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide has a molecular weight of 554.80 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide is sourced from PubChem (CID 66884003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).