(1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

About (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 123149223) has the molecular formula C54H85NO13Si and a molecular weight of 984.35 g/mol. Its IUPAC name is (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name	(1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID	123149223
Molecular Formula	C54H85NO13Si
Molecular Weight	984.35 g/mol
Exact Mass	983.58
IUPAC Name	(1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C)[C@H]3C[C@@H]1CC[C@@H](OC[Si](C)(C)C)[C@H](OC)C1
InChI	InChI=1S/C54H85NO13Si/c1-32-17-14-13-15-18-33(2)44(63-7)29-39-22-20-37(6)54(62,68-39)51(59)52(60)55-24-16-19-40-41(27-38-21-23-43(46(28-38)64-8)66-31-69(10,11)12)45(67-53(61)47(40)55)30-42(56)34(3)26-36(5)49(58)50(65-9)48(57)35(4)25-32/h13-15,17-18,26,32,35-41,43-47,49-50,58,62H,16,19-25,27-31H2,1-12H3/t32-,35-,36?,37-,38+,39+,40?,41+,43-,44+,45+,46-,47+,49-,50+,54-/m1/s1
InChIKey	OOJREPTZQBJBGG-HYRLUDBNSA-N
XLogP	7.30
TPSA	184.43 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	8
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.35
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 123149223) is (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C)[C@H]3C[C@@H]1CC[C@@H](OC[Si](C)(C)C)[C@H](OC)C1.

What is the InChIKey of (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is OOJREPTZQBJBGG-HYRLUDBNSA-N. The full InChI is InChI=1S/C54H85NO13Si/c1-32-17-14-13-15-18-33(2)44(63-7)29-39-22-20-37(6)54(62,68-39)51(59)52(60)55-24-16-19-40-41(27-38-21-23-43(46(28-38)64-8)66-31-69(10,11)12)45(67-53(61)47(40)55)30-42(56)34(3)26-36(5)49(58)50(65-9)48(57)35(4)25-32/h13-15,17-18,26,32,35-41,43-47,49-50,58,62H,16,19-25,27-31H2,1-12H3/t32-,35-,36?,37-,38+,39+,40?,41+,43-,44+,45+,46-,47+,49-,50+,54-/m1/s1.

What are the key properties of (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

Where does this data come from?

All data for (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R,4R)-3-methoxy-4-(trimethylsilylmethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 123149223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).