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

C33H49ClO4 — CID 175064033

IUPAC(2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCCC(C)(CC(=O)OC(=O)CCl)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C33H49ClO4/c1-20-9-13-29(3)15-16-32(6)22(27(29)21(20)2)17-23(35)28-31(5)12-8-11-30(4,18-25(36)38-26(37)19-34)24(31)10-14-33(28,32)7/h17,20-21,24,27-28H,8-16,18-19H2,1-7H3/t20-,21+,24+,27+,28-,29-,30?,31+,32-,33-/m1/s1
InChIKeyLTEJAAMUHMWVPO-HQWKVESPSA-N
MW545.20 g/mol
LogP7.91
Rot. Bonds3

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

(2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate (PubChem CID 175064033) has the molecular formula C33H49ClO4 and a molecular weight of 545.20 g/mol. Its IUPAC name is (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate.

Molecular Properties

Compound Name(2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate
PubChem CID175064033
Molecular FormulaC33H49ClO4
Molecular Weight545.20 g/mol
Exact Mass544.33
IUPAC Name(2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCCC(C)(CC(=O)OC(=O)CCl)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C33H49ClO4/c1-20-9-13-29(3)15-16-32(6)22(27(29)21(20)2)17-23(35)28-31(5)12-8-11-30(4,18-25(36)38-26(37)19-34)24(31)10-14-33(28,32)7/h17,20-21,24,27-28H,8-16,18-19H2,1-7H3/t20-,21+,24+,27+,28-,29-,30?,31+,32-,33-/m1/s1
InChIKeyLTEJAAMUHMWVPO-HQWKVESPSA-N
XLogP7.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.20
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-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

(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one
CID 162789855
methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
CID 69017189
(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 123908524
[(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 66725486
(3R,4R,4aR,6aR,6bS,8aR,11S,12R,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 171748718
(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 124526929
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 11168203
[(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 90206275
[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-carbamoyl-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 118728747
(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetamido-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 118728753
butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate
CID 52915654
methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate
CID 118712962

Frequently Asked Questions

What is the IUPAC name of (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate?
The IUPAC name of (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate (CID 175064033) is (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate.
What is the SMILES notation for (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate?
The canonical SMILES for (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCCC(C)(CC(=O)OC(=O)CCl)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate?
The InChIKey is LTEJAAMUHMWVPO-HQWKVESPSA-N. The full InChI is InChI=1S/C33H49ClO4/c1-20-9-13-29(3)15-16-32(6)22(27(29)21(20)2)17-23(35)28-31(5)12-8-11-30(4,18-25(36)38-26(37)19-34)24(31)10-14-33(28,32)7/h17,20-21,24,27-28H,8-16,18-19H2,1-7H3/t20-,21+,24+,27+,28-,29-,30?,31+,32-,33-/m1/s1.
What are the key properties of (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate?
(2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate has a molecular weight of 545.20 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroacetyl) 2-[(4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]acetate is sourced from PubChem (CID 175064033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).