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

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

(1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 173495978) has the molecular formula C51H77N5O12 and a molecular weight of 952.20 g/mol. Its IUPAC name is (1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-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	(1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID	173495978
Molecular Formula	C51H77N5O12
Molecular Weight	952.20 g/mol
Exact Mass	951.56
IUPAC Name	(1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES	COC1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)C(C)/C=C(/C)[C@@H](O)C(OC)C(=O)[C@H](C)CC/C=C/C=CC=C1C
InChI	InChI=1S/C51H77N5O12/c1-31-17-13-11-10-12-14-18-32(2)45(58)47(66-9)46(59)35(5)25-33(3)41(57)29-43(34(4)26-37-21-23-39(44(27-37)65-8)56-30-52-53-54-56)67-50(62)40-19-15-16-24-55(40)49(61)48(60)51(63)36(6)20-22-38(68-51)28-42(31)64-7/h10-13,17,25,30,32-34,36-40,42-44,46-47,59,63H,14-16,18-24,26-29H2,1-9H3/b12-10+,13-11?,31-17?,35-25-/t32-,33?,34?,36-,37+,38?,39+,40+,42?,43?,44-,46-,47?,51-/m1/s1
InChIKey	IXDHKUOGMUFBEE-POIADXFBSA-N
XLogP	5.80
TPSA	218.80 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	7
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.20
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-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 (1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 173495978) is (1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-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 (1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-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 (1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is COC1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)C(C)/C=C(/C)[C@@H](O)C(OC)C(=O)[C@H](C)CC/C=C/C=CC=C1C.

What is the InChIKey of (1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-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 IXDHKUOGMUFBEE-POIADXFBSA-N. The full InChI is InChI=1S/C51H77N5O12/c1-31-17-13-11-10-12-14-18-32(2)45(58)47(66-9)46(59)35(5)25-33(3)41(57)29-43(34(4)26-37-21-23-39(44(27-37)65-8)56-30-52-53-54-56)67-50(62)40-19-15-16-24-55(40)49(61)48(60)51(63)36(6)20-22-38(68-51)28-42(31)64-7/h10-13,17,25,30,32-34,36-40,42-44,46-47,59,63H,14-16,18-24,26-29H2,1-9H3/b12-10+,13-11?,31-17?,35-25-/t32-,33?,34?,36-,37+,38?,39+,40+,42?,43?,44-,46-,47?,51-/m1/s1.

What are the key properties of (1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-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 (1R,9S,16E,18R,21R,24E,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,29,35-pentamethyl-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 173495978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).