CID 71461535

C44H72N3O5 — CID 71461535

IUPAC—
SMILESCC(C)[C@H](NC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C44H72N3O5/c1-26(2)33(35(50)45-27-23-37(3,4)47(52)38(5,6)24-27)46-36(51)41(10)19-18-40(9)20-21-43(12)28(29(40)25-41)22-30(48)34-42(11)16-15-32(49)39(7,8)31(42)14-17-44(34,43)13/h22,26-27,29,31-34,49H,14-21,23-25H2,1-13H3,(H,45,50)(H,46,51)/t29-,31-,32-,33-,34+,40+,41-,42-,43+,44+/m0/s1
InChIKeyUESHOHMRIFMUNC-UOEPWMDYSA-N
MW723.08 g/mol
LogP7.95
Rot. Bonds5

About CID 71461535

CID 71461535 (PubChem CID 71461535) has the molecular formula C44H72N3O5 and a molecular weight of 723.08 g/mol.

Molecular Properties

Compound NameCID 71461535
PubChem CID71461535
Molecular FormulaC44H72N3O5
Molecular Weight723.08 g/mol
Exact Mass722.55
IUPAC Name—
SMILESCC(C)[C@H](NC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C44H72N3O5/c1-26(2)33(35(50)45-27-23-37(3,4)47(52)38(5,6)24-27)46-36(51)41(10)19-18-40(9)20-21-43(12)28(29(40)25-41)22-30(48)34-42(11)16-15-32(49)39(7,8)31(42)14-17-44(34,43)13/h22,26-27,29,31-34,49H,14-21,23-25H2,1-13H3,(H,45,50)(H,46,51)/t29-,31-,32-,33-,34+,40+,41-,42-,43+,44+/m0/s1
InChIKeyUESHOHMRIFMUNC-UOEPWMDYSA-N
XLogP7.95
TPSA118.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.08
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 71456093
CID 71456093
(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,4aR,6bS,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 16757767
(2S,4aS,6aR,6aS,6bR,8aR,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 18530175
(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
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

Frequently Asked Questions

What is the IUPAC name of CID 71461535?
The IUPAC name of CID 71461535 (CID 71461535) is not available.
What is the SMILES notation for CID 71461535?
The canonical SMILES for CID 71461535 is CC(C)[C@H](NC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1.
What is the InChIKey of CID 71461535?
The InChIKey is UESHOHMRIFMUNC-UOEPWMDYSA-N. The full InChI is InChI=1S/C44H72N3O5/c1-26(2)33(35(50)45-27-23-37(3,4)47(52)38(5,6)24-27)46-36(51)41(10)19-18-40(9)20-21-43(12)28(29(40)25-41)22-30(48)34-42(11)16-15-32(49)39(7,8)31(42)14-17-44(34,43)13/h22,26-27,29,31-34,49H,14-21,23-25H2,1-13H3,(H,45,50)(H,46,51)/t29-,31-,32-,33-,34+,40+,41-,42-,43+,44+/m0/s1.
What are the key properties of CID 71461535?
CID 71461535 has a molecular weight of 723.08 g/mol, XLogP of 7.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71461535 is sourced from PubChem (CID 71461535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).