(1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C28H43N3O5 — CID 90154344

IUPAC(1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCC(O)C1CC[C@]2(C(=O)O)CCC3C(CCC4[C@@]3(C)CCC3[C@]4(C)C[C@H](O)C(=O)[C@@]3(C)CN=[N+]=[N-])C12
InChIInChI=1S/C28H43N3O5/c1-15(32)16-7-11-28(24(35)36)12-8-18-17(22(16)28)5-6-20-25(18,2)10-9-21-26(20,3)13-19(33)23(34)27(21,4)14-30-31-29/h15-22,32-33H,5-14H2,1-4H3,(H,35,36)/t15?,16?,17?,18?,19-,20?,21?,22?,25-,26+,27-,28-/m0/s1
InChIKeyLATKQONKTYGUFD-UMBKVGQBSA-N
MW501.67 g/mol
LogP4.97
Rot. Bonds4

About (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 90154344) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID90154344
Molecular FormulaC28H43N3O5
Molecular Weight501.67 g/mol
Exact Mass501.32
IUPAC Name(1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCC(O)C1CC[C@]2(C(=O)O)CCC3C(CCC4[C@@]3(C)CCC3[C@]4(C)C[C@H](O)C(=O)[C@@]3(C)CN=[N+]=[N-])C12
InChIInChI=1S/C28H43N3O5/c1-15(32)16-7-11-28(24(35)36)12-8-18-17(22(16)28)5-6-20-25(18,2)10-9-21-26(20,3)13-19(33)23(34)27(21,4)14-30-31-29/h15-22,32-33H,5-14H2,1-4H3,(H,35,36)/t15?,16?,17?,18?,19-,20?,21?,22?,25-,26+,27-,28-/m0/s1
InChIKeyLATKQONKTYGUFD-UMBKVGQBSA-N
XLogP4.97
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Related Compounds

methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 123741104
ethane;9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid;prop-1-ene
CID 142271880
[(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 6917471
1-(1-hydroxypropan-2-yl)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 145495387
methyl (1R,3aS,5bS,9R,10R,11aR)-9,10-dihydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 118403985
(4aS,6aR,6aS,6bR,8aR,9R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 162919038
(3aS,5bS,8R,9S,11aS)-9-acetyloxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 144852155
8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 71317623
3a-(hydroxymethyl)-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;ethane;propane
CID 143563743
(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 121370048
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 144917918

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 90154344) is (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CC(O)C1CC[C@]2(C(=O)O)CCC3C(CCC4[C@@]3(C)CCC3[C@]4(C)C[C@H](O)C(=O)[C@@]3(C)CN=[N+]=[N-])C12.
What is the InChIKey of (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is LATKQONKTYGUFD-UMBKVGQBSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-15(32)16-7-11-28(24(35)36)12-8-18-17(22(16)28)5-6-20-25(18,2)10-9-21-26(20,3)13-19(33)23(34)27(21,4)14-30-31-29/h15-22,32-33H,5-14H2,1-4H3,(H,35,36)/t15?,16?,17?,18?,19-,20?,21?,22?,25-,26+,27-,28-/m0/s1.
What are the key properties of (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 501.67 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 90154344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).