[(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate

C39H58O6 — CID 139788445

IUPAC[(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC(C)(C)C2CC[C@]3(C)C(CCC4C5C(C(C)C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C1(OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C39H58O6/c1-12-30(40)43-29-23-34(6,7)27-18-20-37(10)28(38(27,11)39(29,44-31(41)13-2)45-32(42)14-3)16-15-26-33-25(24(4)5)17-19-35(33,8)21-22-36(26,37)9/h12-14,24-29,33H,1-3,15-23H2,4-11H3/t25?,26?,27?,28?,29?,33?,35-,36-,37-,38+/m1/s1
InChIKeyANEXWEXNSDKIGF-JEJWUFOCSA-N
MW622.89 g/mol
LogP8.61
Rot. Bonds7

About [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate

[(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate (PubChem CID 139788445) has the molecular formula C39H58O6 and a molecular weight of 622.89 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate.

Molecular Properties

Compound Name[(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate
PubChem CID139788445
Molecular FormulaC39H58O6
Molecular Weight622.89 g/mol
Exact Mass622.42
IUPAC Name[(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC(C)(C)C2CC[C@]3(C)C(CCC4C5C(C(C)C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C1(OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C39H58O6/c1-12-30(40)43-29-23-34(6,7)27-18-20-37(10)28(38(27,11)39(29,44-31(41)13-2)45-32(42)14-3)16-15-26-33-25(24(4)5)17-19-35(33,8)21-22-36(26,37)9/h12-14,24-29,33H,1-3,15-23H2,4-11H3/t25?,26?,27?,28?,29?,33?,35-,36-,37-,38+/m1/s1
InChIKeyANEXWEXNSDKIGF-JEJWUFOCSA-N
XLogP8.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate 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

(1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane
CID 146265294
3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
CID 3589280
(1S,3aR,5aR,5bS,7aR,9S,10S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
CID 125036143
(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 162847303
[(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate
CID 45044133
(1S,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 13458957
[(1S,3aR,5aR,5bR,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 125032700
[(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 125032698
(1R,2R,5S,9R,10R,13R,14R,15S,18R)-1,2,9,18-tetramethyl-15-propan-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosan-6-one
CID 132605566
(1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene
CID 125030556
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol
CID 174459788
(1S,3aR,5aR,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aR,5aR,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 162026439

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate?
The IUPAC name of [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate (CID 139788445) is [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate.
What is the SMILES notation for [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate?
The canonical SMILES for [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate is C=CC(=O)OC1CC(C)(C)C2CC[C@]3(C)C(CCC4C5C(C(C)C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C1(OC(=O)C=C)OC(=O)C=C.
What is the InChIKey of [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate?
The InChIKey is ANEXWEXNSDKIGF-JEJWUFOCSA-N. The full InChI is InChI=1S/C39H58O6/c1-12-30(40)43-29-23-34(6,7)27-18-20-37(10)28(38(27,11)39(29,44-31(41)13-2)45-32(42)14-3)16-15-26-33-25(24(4)5)17-19-35(33,8)21-22-36(26,37)9/h12-14,24-29,33H,1-3,15-23H2,4-11H3/t25?,26?,27?,28?,29?,33?,35-,36-,37-,38+/m1/s1.
What are the key properties of [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate?
[(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate has a molecular weight of 622.89 g/mol, XLogP of 8.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-11,11-di(prop-2-enoyloxy)-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-10-yl] prop-2-enoate is sourced from PubChem (CID 139788445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).