(1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one

C51H76O14 — CID 139296636

IUPAC(1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one
SMILESC=CCO[C@@]1(OC)C[C@]23CCC4CC(=C)[C@H](CCC5C[C@@H](C)C(=C)C(CC6O[C@H]7C[C@@H](OC8CCCC8)C(CCO)O[C@H]7[C@H](C)[C@H]6OC(=O)CC6CC[C@@H]7O[C@H](C[C@@H](O2)C7O6)[C@H]1O3)O5)O4
InChIInChI=1S/C51H76O14/c1-7-20-55-51(54-6)27-50-18-16-35-22-29(3)36(57-35)14-12-33-21-28(2)30(4)39(58-33)24-41-47(31(5)46-42(61-41)25-40(37(62-46)17-19-52)56-32-10-8-9-11-32)63-45(53)23-34-13-15-38-48(59-34)43(64-50)26-44(60-38)49(51)65-50/h7,28,31-44,46-49,52H,1,3-4,8-27H2,2,5-6H3/t28-,31+,33?,34?,35?,36+,37?,38+,39?,40-,41?,42+,43-,44-,46+,47-,48?,49-,50-,51+/m1/s1
InChIKeyWAEWZWVPANCCIN-FRXSMVSRSA-N
MW913.15 g/mol
LogP6.72
Rot. Bonds8

About (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one

(1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one (PubChem CID 139296636) has the molecular formula C51H76O14 and a molecular weight of 913.15 g/mol. Its IUPAC name is (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one.

Molecular Properties

Compound Name(1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one
PubChem CID139296636
Molecular FormulaC51H76O14
Molecular Weight913.15 g/mol
Exact Mass912.52
IUPAC Name(1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one
SMILESC=CCO[C@@]1(OC)C[C@]23CCC4CC(=C)[C@H](CCC5C[C@@H](C)C(=C)C(CC6O[C@H]7C[C@@H](OC8CCCC8)C(CCO)O[C@H]7[C@H](C)[C@H]6OC(=O)CC6CC[C@@H]7O[C@H](C[C@@H](O2)C7O6)[C@H]1O3)O5)O4
InChIInChI=1S/C51H76O14/c1-7-20-55-51(54-6)27-50-18-16-35-22-29(3)36(57-35)14-12-33-21-28(2)30(4)39(58-33)24-41-47(31(5)46-42(61-41)25-40(37(62-46)17-19-52)56-32-10-8-9-11-32)63-45(53)23-34-13-15-38-48(59-34)43(64-50)26-44(60-38)49(51)65-50/h7,28,31-44,46-49,52H,1,3-4,8-27H2,2,5-6H3/t28-,31+,33?,34?,35?,36+,37?,38+,39?,40-,41?,42+,43-,44-,46+,47-,48?,49-,50-,51+/m1/s1
InChIKeyWAEWZWVPANCCIN-FRXSMVSRSA-N
XLogP6.72
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.15
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one?
The IUPAC name of (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one (CID 139296636) is (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one.
What is the SMILES notation for (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one?
The canonical SMILES for (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one is C=CCO[C@@]1(OC)C[C@]23CCC4CC(=C)[C@H](CCC5C[C@@H](C)C(=C)C(CC6O[C@H]7C[C@@H](OC8CCCC8)C(CCO)O[C@H]7[C@H](C)[C@H]6OC(=O)CC6CC[C@@H]7O[C@H](C[C@@H](O2)C7O6)[C@H]1O3)O5)O4.
What is the InChIKey of (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one?
The InChIKey is WAEWZWVPANCCIN-FRXSMVSRSA-N. The full InChI is InChI=1S/C51H76O14/c1-7-20-55-51(54-6)27-50-18-16-35-22-29(3)36(57-35)14-12-33-21-28(2)30(4)39(58-33)24-41-47(31(5)46-42(61-41)25-40(37(62-46)17-19-52)56-32-10-8-9-11-32)63-45(53)23-34-13-15-38-48(59-34)43(64-50)26-44(60-38)49(51)65-50/h7,28,31-44,46-49,52H,1,3-4,8-27H2,2,5-6H3/t28-,31+,33?,34?,35?,36+,37?,38+,39?,40-,41?,42+,43-,44-,46+,47-,48?,49-,50-,51+/m1/s1.
What are the key properties of (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one?
(1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one has a molecular weight of 913.15 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one is sourced from PubChem (CID 139296636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).