(4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

C46H66Cl2N2O8 — CID 18655732

IUPAC(4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
SMILESCC1(C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CCC(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C46H66Cl2N2O8/c1-41(2)13-12-33(58-39-37(55)36(54)35(53)31(25-51)57-39)46(7)32(41)11-14-45(6)38(46)30(52)23-26-27-24-43(4,16-15-42(27,3)17-18-44(26,45)5)40(56)50-21-19-49(20-22-50)34-28(47)9-8-10-29(34)48/h8-10,23,27,31-33,35-39,51,53-55H,11-22,24-25H2,1-7H3/t27-,31+,32?,33?,35+,36+,37+,38?,39-,42+,43?,44+,45+,46+/m0/s1
InChIKeyNRCCIRGANMZCNJ-IOWQTUGRSA-N
MW845.95 g/mol
LogP6.81
Rot. Bonds5

About (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

(4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one (PubChem CID 18655732) has the molecular formula C46H66Cl2N2O8 and a molecular weight of 845.95 g/mol. Its IUPAC name is (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one.

Molecular Properties

Compound Name(4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
PubChem CID18655732
Molecular FormulaC46H66Cl2N2O8
Molecular Weight845.95 g/mol
Exact Mass844.42
IUPAC Name(4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
SMILESCC1(C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CCC(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C46H66Cl2N2O8/c1-41(2)13-12-33(58-39-37(55)36(54)35(53)31(25-51)57-39)46(7)32(41)11-14-45(6)38(46)30(52)23-26-27-24-43(4,16-15-42(27,3)17-18-44(26,45)5)40(56)50-21-19-49(20-22-50)34-28(47)9-8-10-29(34)48/h8-10,23,27,31-33,35-39,51,53-55H,11-22,24-25H2,1-7H3/t27-,31+,32?,33?,35+,36+,37+,38?,39-,42+,43?,44+,45+,46+/m0/s1
InChIKeyNRCCIRGANMZCNJ-IOWQTUGRSA-N
XLogP6.81
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.95
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
The IUPAC name of (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one (CID 18655732) is (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one.
What is the SMILES notation for (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
The canonical SMILES for (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one is CC1(C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CCC(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
The InChIKey is NRCCIRGANMZCNJ-IOWQTUGRSA-N. The full InChI is InChI=1S/C46H66Cl2N2O8/c1-41(2)13-12-33(58-39-37(55)36(54)35(53)31(25-51)57-39)46(7)32(41)11-14-45(6)38(46)30(52)23-26-27-24-43(4,16-15-42(27,3)17-18-44(26,45)5)40(56)50-21-19-49(20-22-50)34-28(47)9-8-10-29(34)48/h8-10,23,27,31-33,35-39,51,53-55H,11-22,24-25H2,1-7H3/t27-,31+,32?,33?,35+,36+,37+,38?,39-,42+,43?,44+,45+,46+/m0/s1.
What are the key properties of (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
(4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one has a molecular weight of 845.95 g/mol, XLogP of 6.81, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,6bR,12aS,14bR)-2-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-2,4a,6a,6b,9,9,12a-heptamethyl-12-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one is sourced from PubChem (CID 18655732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).