(9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

About (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 147601693) has the molecular formula C56H85NO14 and a molecular weight of 996.29 g/mol. Its IUPAC name is (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name	(9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID	147601693
Molecular Formula	C56H85NO14
Molecular Weight	996.29 g/mol
Exact Mass	995.60
IUPAC Name	(9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES	CC#COC1CC2CC[C@@H](C)C(O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)CC2CCC(OCCOC)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)[C@H](C)CC(C)/C=C/C=CC=C1C
InChI	InChI=1S/C56H85NO14/c1-12-26-68-47-33-43-23-21-41(8)56(64,71-43)53(61)54(62)57-25-17-16-20-44(57)55(63)70-48(38(5)31-42-22-24-46(49(32-42)66-10)69-28-27-65-9)34-45(58)37(4)30-40(7)51(60)52(67-11)50(59)39(6)29-35(2)18-14-13-15-19-36(47)3/h13-15,18-19,30,35,37-39,41-44,46-49,51-52,60,64H,16-17,20-25,27-29,31-34H2,1-11H3/b15-13?,18-14+,36-19?,40-30-/t35?,37?,38?,39-,41-,42?,43?,44+,46?,47?,48?,49?,51?,52?,56?/m1/s1
InChIKey	GAGSTIJLHVXWBZ-ATKCHQSHSA-N
XLogP	7.20
TPSA	193.66 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	10
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.29
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 147601693) is (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CC#COC1CC2CC[C@@H](C)C(O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)CC2CCC(OCCOC)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)[C@H](C)CC(C)/C=C/C=CC=C1C.

What is the InChIKey of (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is GAGSTIJLHVXWBZ-ATKCHQSHSA-N. The full InChI is InChI=1S/C56H85NO14/c1-12-26-68-47-33-43-23-21-41(8)56(64,71-43)53(61)54(62)57-25-17-16-20-44(57)55(63)70-48(38(5)31-42-22-24-46(49(32-42)66-10)69-28-27-65-9)34-45(58)37(4)30-40(7)51(60)52(67-11)50(59)39(6)29-35(2)18-14-13-15-19-36(47)3/h13-15,18-19,30,35,37-39,41-44,46-49,51-52,60,64H,16-17,20-25,27-29,31-34H2,1-11H3/b15-13?,18-14+,36-19?,40-30-/t35?,37?,38?,39-,41-,42?,43?,44+,46?,47?,48?,49?,51?,52?,56?/m1/s1.

What are the key properties of (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

Where does this data come from?

All data for (9S,16E,21R,24E,35R)-1,18-dihydroxy-19-methoxy-12-[1-[3-methoxy-4-(2-methoxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-30-prop-1-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 147601693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).