N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide

C34H49NO3S — CID 70994074

IUPACN-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)[C@@H](O)CC[C@@]54C)[C@]3(C)CCC2(NC(=O)c2ccsc2)CC1=O
InChIInChI=1S/C34H49NO3S/c1-20(2)27-23(36)18-34(35-29(38)21-12-17-39-19-21)16-15-32(6)22(28(27)34)8-9-25-31(5)13-11-26(37)30(3,4)24(31)10-14-33(25,32)7/h12,17,19-20,22,24-26,37H,8-11,13-16,18H2,1-7H3,(H,35,38)/t22?,24?,25?,26-,31-,32+,33?,34?/m0/s1
InChIKeyIWJGATAWSKLLTO-JVDLLIPYSA-N
MW551.84 g/mol
LogP7.57
Rot. Bonds3

About N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide

N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide (PubChem CID 70994074) has the molecular formula C34H49NO3S and a molecular weight of 551.84 g/mol. Its IUPAC name is N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide
PubChem CID70994074
Molecular FormulaC34H49NO3S
Molecular Weight551.84 g/mol
Exact Mass551.34
IUPAC NameN-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)[C@@H](O)CC[C@@]54C)[C@]3(C)CCC2(NC(=O)c2ccsc2)CC1=O
InChIInChI=1S/C34H49NO3S/c1-20(2)27-23(36)18-34(35-29(38)21-12-17-39-19-21)16-15-32(6)22(28(27)34)8-9-25-31(5)13-11-26(37)30(3,4)24(31)10-14-33(25,32)7/h12,17,19-20,22,24-26,37H,8-11,13-16,18H2,1-7H3,(H,35,38)/t22?,24?,25?,26-,31-,32+,33?,34?/m0/s1
InChIKeyIWJGATAWSKLLTO-JVDLLIPYSA-N
XLogP7.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.84
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide with MolForge

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Related Compounds

N-[(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]benzamide
CID 143827132
N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]benzamide
CID 58206471
N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide
CID 70994073
N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 58206529
(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-pyrimidin-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 143826904
(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 143826895
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-(pyridin-2-ylmethyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 70995197
(3aR,5aR,5bR,9S,11aR,13aS)-N-[(2-chlorophenyl)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 70995227
methyl (3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 10117723
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 143826831
sodium;N-[(3aS,5aR,5bR,7aR,11aR,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzamide;hydride
CID 173043507
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 143826914

Frequently Asked Questions

What is the IUPAC name of N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide (CID 70994074) is N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)[C@@H](O)CC[C@@]54C)[C@]3(C)CCC2(NC(=O)c2ccsc2)CC1=O.
What is the InChIKey of N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide?
The InChIKey is IWJGATAWSKLLTO-JVDLLIPYSA-N. The full InChI is InChI=1S/C34H49NO3S/c1-20(2)27-23(36)18-34(35-29(38)21-12-17-39-19-21)16-15-32(6)22(28(27)34)8-9-25-31(5)13-11-26(37)30(3,4)24(31)10-14-33(25,32)7/h12,17,19-20,22,24-26,37H,8-11,13-16,18H2,1-7H3,(H,35,38)/t22?,24?,25?,26-,31-,32+,33?,34?/m0/s1.
What are the key properties of N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide?
N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide has a molecular weight of 551.84 g/mol, XLogP of 7.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5aR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]thiophene-3-carboxamide is sourced from PubChem (CID 70994074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).