N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide

C33H44N2O5S — CID 90000407

IUPACN-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide
SMILESC#CCS(=O)(=O)N[C@@]1(C)CC[C@@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C33H44N2O5S/c1-9-16-41(39,40)35-29(5)14-12-28(4)13-15-32(8)31(7)11-10-22-27(2,3)26(37)21(20-34)18-30(22,6)23(31)17-25(36)33(32,38)24(28)19-29/h1,17-18,22,24,35,38H,10-16,19H2,2-8H3/t22-,24+,28-,29-,30-,31+,32-,33+/m0/s1
InChIKeyMSQHTGUSCSNBGS-RLYWKLOUSA-N
MW580.79 g/mol
LogP4.63
Rot. Bonds3

About N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide

N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide (PubChem CID 90000407) has the molecular formula C33H44N2O5S and a molecular weight of 580.79 g/mol. Its IUPAC name is N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide
PubChem CID90000407
Molecular FormulaC33H44N2O5S
Molecular Weight580.79 g/mol
Exact Mass580.30
IUPAC NameN-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide
SMILESC#CCS(=O)(=O)N[C@@]1(C)CC[C@@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C33H44N2O5S/c1-9-16-41(39,40)35-29(5)14-12-28(4)13-15-32(8)31(7)11-10-22-27(2,3)26(37)21(20-34)18-30(22,6)23(31)17-25(36)33(32,38)24(28)19-29/h1,17-18,22,24,35,38H,10-16,19H2,2-8H3/t22-,24+,28-,29-,30-,31+,32-,33+/m0/s1
InChIKeyMSQHTGUSCSNBGS-RLYWKLOUSA-N
XLogP4.63
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.79
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide?
The IUPAC name of N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide (CID 90000407) is N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide.
What is the SMILES notation for N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide?
The canonical SMILES for N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide is C#CCS(=O)(=O)N[C@@]1(C)CC[C@@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1.
What is the InChIKey of N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide?
The InChIKey is MSQHTGUSCSNBGS-RLYWKLOUSA-N. The full InChI is InChI=1S/C33H44N2O5S/c1-9-16-41(39,40)35-29(5)14-12-28(4)13-15-32(8)31(7)11-10-22-27(2,3)26(37)21(20-34)18-30(22,6)23(31)17-25(36)33(32,38)24(28)19-29/h1,17-18,22,24,35,38H,10-16,19H2,2-8H3/t22-,24+,28-,29-,30-,31+,32-,33+/m0/s1.
What are the key properties of N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide?
N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide has a molecular weight of 580.79 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]prop-2-yne-1-sulfonamide is sourced from PubChem (CID 90000407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).