N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide

C31H45NO3 — CID 143047625

IUPACN-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCCCC(=O)NC3CCCCC3)CC12
InChIInChI=1S/C31H45NO3/c1-31-17-16-26-25-15-13-24(35-2)20-22(25)12-14-27(26)28(31)18-21(19-29(31)33)8-6-7-11-30(34)32-23-9-4-3-5-10-23/h13,15,20-21,23,26-28H,3-12,14,16-19H2,1-2H3,(H,32,34)
InChIKeyRBOFQPKVULVVRV-UHFFFAOYSA-N
MW479.71 g/mol
LogP6.75
Rot. Bonds7

About N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide

N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide (PubChem CID 143047625) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide.

Molecular Properties

Compound NameN-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide
PubChem CID143047625
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC NameN-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCCCC(=O)NC3CCCCC3)CC12
InChIInChI=1S/C31H45NO3/c1-31-17-16-26-25-15-13-24(35-2)20-22(25)12-14-27(26)28(31)18-21(19-29(31)33)8-6-7-11-30(34)32-23-9-4-3-5-10-23/h13,15,20-21,23,26-28H,3-12,14,16-19H2,1-2H3,(H,32,34)
InChIKeyRBOFQPKVULVVRV-UHFFFAOYSA-N
XLogP6.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(8R,9S,13S,14S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805048
N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide
CID 11432089
(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
CID 143047614
6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 178072249
N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide
CID 11454039
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
propan-2-yl 6-[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanoate
CID 66623821
cyclobutane;1,1-diethoxyethane;(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 70613455
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608
(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 98574317
1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate
CID 177464031

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide?
The IUPAC name of N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide (CID 143047625) is N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide.
What is the SMILES notation for N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide?
The canonical SMILES for N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide is COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCCCC(=O)NC3CCCCC3)CC12.
What is the InChIKey of N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide?
The InChIKey is RBOFQPKVULVVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO3/c1-31-17-16-26-25-15-13-24(35-2)20-22(25)12-14-27(26)28(31)18-21(19-29(31)33)8-6-7-11-30(34)32-23-9-4-3-5-10-23/h13,15,20-21,23,26-28H,3-12,14,16-19H2,1-2H3,(H,32,34).
What are the key properties of N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide?
N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide has a molecular weight of 479.71 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-(8-methoxy-12a-methyl-1-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-3-yl)pentanamide is sourced from PubChem (CID 143047625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).