(1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

About (1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 89374915) has the molecular formula C51H78N2O12 and a molecular weight of 911.19 g/mol. Its IUPAC name is (1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name	(1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID	89374915
Molecular Formula	C51H78N2O12
Molecular Weight	911.19 g/mol
Exact Mass	910.56
IUPAC Name	(1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES	CNC1CC[C@@H](CC2C3CC(=O)C(C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC(C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]4CC[C@@H](C)[C@@](O)(O4)C(=O)C(=O)N4CCC[C@H]2[C@H]4C(=O)O3)C[C@H]1OC
InChI	InChI=1S/C51H78N2O12/c1-29-15-12-11-13-16-30(2)41(61-8)27-36-20-18-34(6)51(60,65-36)48(57)49(58)53-22-14-17-37-38(25-35-19-21-39(52-7)43(26-35)62-9)42(64-50(59)44(37)53)28-40(54)31(3)24-33(5)46(56)47(63-10)45(55)32(4)23-29/h11-13,15-16,24,29,31-32,34-39,41-44,46-47,52,56,60H,14,17-23,25-28H2,1-10H3/b13-11-,15-12-,30-16-,33-24-/t29?,31?,32-,34-,35+,36+,37-,38?,39?,41+,42?,43-,44+,46-,47+,51-/m1/s1
InChIKey	BTDDAPXQWAYXFT-NVKJLLPKSA-N
XLogP	5.63
TPSA	187.23 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	6
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.19
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 89374915) is (1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CNC1CC[C@@H](CC2C3CC(=O)C(C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC(C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]4CC[C@@H](C)[C@@](O)(O4)C(=O)C(=O)N4CCC[C@H]2[C@H]4C(=O)O3)C[C@H]1OC.

What is the InChIKey of (1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is BTDDAPXQWAYXFT-NVKJLLPKSA-N. The full InChI is InChI=1S/C51H78N2O12/c1-29-15-12-11-13-16-30(2)41(61-8)27-36-20-18-34(6)51(60,65-36)48(57)49(58)53-22-14-17-37-38(25-35-19-21-39(52-7)43(26-35)62-9)42(64-50(59)44(37)53)28-40(54)31(3)24-33(5)46(56)47(63-10)45(55)32(4)23-29/h11-13,15-16,24,29,31-32,34-39,41-44,46-47,52,56,60H,14,17-23,25-28H2,1-10H3/b13-11-,15-12-,30-16-,33-24-/t29?,31?,32-,34-,35+,36+,37-,38?,39?,41+,42?,43-,44+,46-,47+,51-/m1/s1.

What are the key properties of (1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

Where does this data come from?

All data for (1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 89374915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).