methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

C31H47FO3 — CID 162663238

IUPACmethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(F)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C31H47FO3/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h19-24H,1,9-17H2,2-8H3/t19-,20+,21?,22-,23+,24+,28-,29+,30+,31-/m0/s1
InChIKeyPXJVEEAAMSKXKY-MWKSLMEDSA-N
MW486.71 g/mol
LogP7.33
Rot. Bonds2

About methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 162663238) has the molecular formula C31H47FO3 and a molecular weight of 486.71 g/mol. Its IUPAC name is methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
PubChem CID162663238
Molecular FormulaC31H47FO3
Molecular Weight486.71 g/mol
Exact Mass486.35
IUPAC Namemethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(F)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C31H47FO3/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h19-24H,1,9-17H2,2-8H3/t19-,20+,21?,22-,23+,24+,28-,29+,30+,31-/m0/s1
InChIKeyPXJVEEAAMSKXKY-MWKSLMEDSA-N
XLogP7.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (CID 162663238) is methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(F)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is PXJVEEAAMSKXKY-MWKSLMEDSA-N. The full InChI is InChI=1S/C31H47FO3/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h19-24H,1,9-17H2,2-8H3/t19-,20+,21?,22-,23+,24+,28-,29+,30+,31-/m0/s1.
What are the key properties of methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 486.71 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 162663238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).