(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid

C38H58N4O3 — CID 129072317

IUPAC(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c(NCCN7CCOCC7)ncnc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H58N4O3/c1-24-10-13-38(33(43)44)15-14-36(6)27(30(38)25(24)2)8-9-29-35(5)22-26-31(34(3,4)28(35)11-12-37(29,36)7)40-23-41-32(26)39-16-17-42-18-20-45-21-19-42/h8,23-25,28-30H,9-22H2,1-7H3,(H,43,44)(H,39,40,41)/t24-,25+,28+,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyBKBMGALBGQDJFA-XZSCUSNLSA-N
MW618.91 g/mol
LogP6.98
Rot. Bonds5

About (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid

(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid (PubChem CID 129072317) has the molecular formula C38H58N4O3 and a molecular weight of 618.91 g/mol. Its IUPAC name is (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid
PubChem CID129072317
Molecular FormulaC38H58N4O3
Molecular Weight618.91 g/mol
Exact Mass618.45
IUPAC Name(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c(NCCN7CCOCC7)ncnc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H58N4O3/c1-24-10-13-38(33(43)44)15-14-36(6)27(30(38)25(24)2)8-9-29-35(5)22-26-31(34(3,4)28(35)11-12-37(29,36)7)40-23-41-32(26)39-16-17-42-18-20-45-21-19-42/h8,23-25,28-30H,9-22H2,1-7H3,(H,43,44)(H,39,40,41)/t24-,25+,28+,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyBKBMGALBGQDJFA-XZSCUSNLSA-N
XLogP6.98
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid with MolForge

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Related Compounds

(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
CID 129072419
(1R,2S,5S,15R)-18-amino-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;methane
CID 158452031
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-1,2,8,9,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 90681552
benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-5-methoxy-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
CID 129072318
(1S,2R,4aS,6aS,6aS,6bR,8aS,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 95224682
6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
CID 135359054
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid;2-bromoethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;1,2-dibromoethane;morpholine;2-morpholin-4-ylethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 160987624
(1R,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948470
1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 142335762
(1R,2R,4aR,6aS,6aR,6bS,8aS,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 163077775
(4aS,6aS,6bR,9R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 146156305
(1S,2R,6aS,6bR,11S,12aR)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 70956315

Frequently Asked Questions

What is the IUPAC name of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid?
The IUPAC name of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid (CID 129072317) is (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid.
What is the SMILES notation for (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid?
The canonical SMILES for (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c(NCCN7CCOCC7)ncnc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid?
The InChIKey is BKBMGALBGQDJFA-XZSCUSNLSA-N. The full InChI is InChI=1S/C38H58N4O3/c1-24-10-13-38(33(43)44)15-14-36(6)27(30(38)25(24)2)8-9-29-35(5)22-26-31(34(3,4)28(35)11-12-37(29,36)7)40-23-41-32(26)39-16-17-42-18-20-45-21-19-42/h8,23-25,28-30H,9-22H2,1-7H3,(H,43,44)(H,39,40,41)/t24-,25+,28+,29-,30+,35+,36-,37-,38+/m1/s1.
What are the key properties of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid?
(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid has a molecular weight of 618.91 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-5-(2-morpholin-4-ylethylamino)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylic acid is sourced from PubChem (CID 129072317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).