(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

C47H62F2N2O3 — CID 163984220

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(C(c7ccc(F)cc7)c7ccc(F)cc7)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C47H62F2N2O3/c1-42(2)37-16-19-47(7)40(45(37,5)18-17-38(42)53)36(52)28-34-35-29-44(4,21-20-43(35,3)22-23-46(34,47)6)41(54)51-26-24-50(25-27-51)39(30-8-12-32(48)13-9-30)31-10-14-33(49)15-11-31/h8-15,28,35,37-40,53H,16-27,29H2,1-7H3/t35-,37-,38-,40+,43+,44-,45-,46+,47+/m0/s1
InChIKeyTUWNSCUZBDQALF-DYYRCBTJSA-N
MW741.02 g/mol
LogP9.54
Rot. Bonds4

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one (PubChem CID 163984220) has the molecular formula C47H62F2N2O3 and a molecular weight of 741.02 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
PubChem CID163984220
Molecular FormulaC47H62F2N2O3
Molecular Weight741.02 g/mol
Exact Mass740.47
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(C(c7ccc(F)cc7)c7ccc(F)cc7)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C47H62F2N2O3/c1-42(2)37-16-19-47(7)40(45(37,5)18-17-38(42)53)36(52)28-34-35-29-44(4,21-20-43(35,3)22-23-46(34,47)6)41(54)51-26-24-50(25-27-51)39(30-8-12-32(48)13-9-30)31-10-14-33(49)15-11-31/h8-15,28,35,37-40,53H,16-27,29H2,1-7H3/t35-,37-,38-,40+,43+,44-,45-,46+,47+/m0/s1
InChIKeyTUWNSCUZBDQALF-DYYRCBTJSA-N
XLogP9.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.02
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 53393510
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67197437
(2R,4aR,6aS,6aR,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 170851295
(2S,4aS,6aR,6aS,6bS,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 124721092
(2S,4aS,6aS,6bR,10S,12aS,14bS)-2-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 22804397
deuterio (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 164673137
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11908326

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one (CID 163984220) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(C(c7ccc(F)cc7)c7ccc(F)cc7)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
The InChIKey is TUWNSCUZBDQALF-DYYRCBTJSA-N. The full InChI is InChI=1S/C47H62F2N2O3/c1-42(2)37-16-19-47(7)40(45(37,5)18-17-38(42)53)36(52)28-34-35-29-44(4,21-20-43(35,3)22-23-46(34,47)6)41(54)51-26-24-50(25-27-51)39(30-8-12-32(48)13-9-30)31-10-14-33(49)15-11-31/h8-15,28,35,37-40,53H,16-27,29H2,1-7H3/t35-,37-,38-,40+,43+,44-,45-,46+,47+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one has a molecular weight of 741.02 g/mol, XLogP of 9.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one is sourced from PubChem (CID 163984220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).