1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one

C38H55FO2 — CID 153028599

IUPAC1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)CCc3ccc(F)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H55FO2/c1-24-16-21-38(32(41)15-10-26-8-11-27(39)12-9-26)23-22-36(6)28(33(38)25(24)2)13-14-30-35(5)19-18-31(40)34(3,4)29(35)17-20-37(30,36)7/h8-9,11-13,24-25,29-31,33,40H,10,14-23H2,1-7H3/t24-,25+,29+,30-,31+,33+,35+,36-,37-,38-/m1/s1
InChIKeyVDJCBBPPTCKMDA-NTTBSMLFSA-N
MW562.85 g/mol
LogP9.35
Rot. Bonds4

About 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one

1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 153028599) has the molecular formula C38H55FO2 and a molecular weight of 562.85 g/mol. Its IUPAC name is 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID153028599
Molecular FormulaC38H55FO2
Molecular Weight562.85 g/mol
Exact Mass562.42
IUPAC Name1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)CCc3ccc(F)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H55FO2/c1-24-16-21-38(32(41)15-10-26-8-11-27(39)12-9-26)23-22-36(6)28(33(38)25(24)2)13-14-30-35(5)19-18-31(40)34(3,4)29(35)17-20-37(30,36)7/h8-9,11-13,24-25,29-31,33,40H,10,14-23H2,1-7H3/t24-,25+,29+,30-,31+,33+,35+,36-,37-,38-/m1/s1
InChIKeyVDJCBBPPTCKMDA-NTTBSMLFSA-N
XLogP9.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one (CID 153028599) is 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one is C[C@H]1[C@H](C)CC[C@]2(C(=O)CCc3ccc(F)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is VDJCBBPPTCKMDA-NTTBSMLFSA-N. The full InChI is InChI=1S/C38H55FO2/c1-24-16-21-38(32(41)15-10-26-8-11-27(39)12-9-26)23-22-36(6)28(33(38)25(24)2)13-14-30-35(5)19-18-31(40)34(3,4)29(35)17-20-37(30,36)7/h8-9,11-13,24-25,29-31,33,40H,10,14-23H2,1-7H3/t24-,25+,29+,30-,31+,33+,35+,36-,37-,38-/m1/s1.
What are the key properties of 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one?
1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 562.85 g/mol, XLogP of 9.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 153028599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).