[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

C39H64N2O5S — CID 155446294

IUPAC[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCN5CCS(=O)(=O)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C39H64N2O5S/c1-27(42)46-32-13-14-36(6)30(35(32,4)5)12-15-38(8)31(36)11-10-28-29-26-34(2,3)16-18-39(29,19-17-37(28,38)7)33(43)40-20-9-21-41-22-24-47(44,45)25-23-41/h10,29-32H,9,11-26H2,1-8H3,(H,40,43)/t29-,30-,31+,32-,36-,37+,38+,39-/m0/s1
InChIKeyULZSGVGHBDAVLF-KUAHQZFASA-N
MW673.02 g/mol
LogP6.96
Rot. Bonds6

About [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 155446294) has the molecular formula C39H64N2O5S and a molecular weight of 673.02 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
PubChem CID155446294
Molecular FormulaC39H64N2O5S
Molecular Weight673.02 g/mol
Exact Mass672.45
IUPAC Name[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCN5CCS(=O)(=O)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C39H64N2O5S/c1-27(42)46-32-13-14-36(6)30(35(32,4)5)12-15-38(8)31(36)11-10-28-29-26-34(2,3)16-18-39(29,19-17-37(28,38)7)33(43)40-20-9-21-41-22-24-47(44,45)25-23-41/h10,29-32H,9,11-26H2,1-8H3,(H,40,43)/t29-,30-,31+,32-,36-,37+,38+,39-/m0/s1
InChIKeyULZSGVGHBDAVLF-KUAHQZFASA-N
XLogP6.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.02
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate 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

[8a-(2-hydroxyethylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 123873936
[(3R,4aS,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[2-(dimethylamino)ethylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 98551780
[(3R,4aS,6aR,6bR,8aS,12aR,14aR,14bS)-8a-[2-(dimethylamino)ethylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 98551772
(2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]undecanoylamino]propanoic acid
CID 155924603
5-[[(3S,6aR,6bS,8aS,14bR)-8a-(3-carboxypropylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
CID 155923840
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097
(4aS,6aS,6aR,6bS,8aR,10R,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 125029149
[(3S,6aR,6bS,8aS,14aR,14bR)-8a-carbonochloridoyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 163860635
3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 155446251
2-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-piperidin-1-ylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155446527
6-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid
CID 155554895

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (CID 155446294) is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCN5CCS(=O)(=O)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The InChIKey is ULZSGVGHBDAVLF-KUAHQZFASA-N. The full InChI is InChI=1S/C39H64N2O5S/c1-27(42)46-32-13-14-36(6)30(35(32,4)5)12-15-38(8)31(36)11-10-28-29-26-34(2,3)16-18-39(29,19-17-37(28,38)7)33(43)40-20-9-21-41-22-24-47(44,45)25-23-41/h10,29-32H,9,11-26H2,1-8H3,(H,40,43)/t29-,30-,31+,32-,36-,37+,38+,39-/m0/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 673.02 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 155446294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).