5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione

C33H52N2O3S — CID 130272315

IUPAC5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(=O)C(C)C5CCC4(C)C3CCC2(NCCN2CCS(=O)CC2)CC1=O
InChIInChI=1S/C33H52N2O3S/c1-21(2)29-27(37)20-33(34-14-15-35-16-18-39(38)19-17-35)13-9-25-23(30(29)33)6-7-28-31(4)12-10-26(36)22(3)24(31)8-11-32(25,28)5/h21-25,28,34H,6-20H2,1-5H3
InChIKeyMFDSAGUGWLIODX-UHFFFAOYSA-N
MW556.86 g/mol
LogP5.16
Rot. Bonds5

About 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione

5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione (PubChem CID 130272315) has the molecular formula C33H52N2O3S and a molecular weight of 556.86 g/mol. Its IUPAC name is 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione.

Molecular Properties

Compound Name5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione
PubChem CID130272315
Molecular FormulaC33H52N2O3S
Molecular Weight556.86 g/mol
Exact Mass556.37
IUPAC Name5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(=O)C(C)C5CCC4(C)C3CCC2(NCCN2CCS(=O)CC2)CC1=O
InChIInChI=1S/C33H52N2O3S/c1-21(2)29-27(37)20-33(34-14-15-35-16-18-39(38)19-17-35)13-9-25-23(30(29)33)6-7-28-31(4)12-10-26(36)22(3)24(31)8-11-32(25,28)5/h21-25,28,34H,6-20H2,1-5H3
InChIKeyMFDSAGUGWLIODX-UHFFFAOYSA-N
XLogP5.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.86
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 161111908
[5b,8,8,11a-tetramethyl-2-oxo-3a-[3-(2-oxopyrrolidin-1-yl)propanoylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol
CID 143827318
3a-[bis(2-thiomorpholin-4-ylethyl)amino]-5b,8,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one
CID 145081945
[3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid
CID 143827288
4-[[(3aR,5bS,9S,11aR)-3a-(2,2-dimethylpropanoylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 70994149
[5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 143827118
3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde
CID 130200048
1-(9-methoxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)-3-pyrimidin-5-ylurea
CID 143827236
(5bS,9S,11aR)-9-hydroxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 70995229
4-[[(3aR,5bS,9S,11aR,13aS)-5b,8,8,11a-tetramethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-4-oxobutanoic acid
CID 143827093
(3a-carbonochloridoyl-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl) acetate
CID 134255227
[(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 143827070

Frequently Asked Questions

What is the IUPAC name of 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione?
The IUPAC name of 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione (CID 130272315) is 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione.
What is the SMILES notation for 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione?
The canonical SMILES for 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione is CC(C)C1=C2C3CCC4C5(C)CCC(=O)C(C)C5CCC4(C)C3CCC2(NCCN2CCS(=O)CC2)CC1=O.
What is the InChIKey of 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione?
The InChIKey is MFDSAGUGWLIODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O3S/c1-21(2)29-27(37)20-33(34-14-15-35-16-18-39(38)19-17-35)13-9-25-23(30(29)33)6-7-28-31(4)12-10-26(36)22(3)24(31)8-11-32(25,28)5/h21-25,28,34H,6-20H2,1-5H3.
What are the key properties of 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione?
5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione has a molecular weight of 556.86 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5b,8,11a-trimethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-propan-2-yl-3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-2,9-dione is sourced from PubChem (CID 130272315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).