(1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one

C34H54O8 — CID 11135681

IUPAC(1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one
SMILESCO[C@H]1[C@@H](O)[C@@]2(O)/C(CO)=C/C=C/[C@H](C)C/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C34H54O8/c1-20(2)29-23(5)13-14-33(42-29)18-27-17-26(41-33)12-11-22(4)15-21(3)9-8-10-25(19-35)34(38)28(32(37)40-27)16-24(6)30(39-7)31(34)36/h8-11,20-21,23-24,26-31,35-36,38H,12-19H2,1-7H3/b9-8+,22-11+,25-10+/t21-,23-,24-,26+,27-,28-,29+,30+,31+,33+,34+/m0/s1
InChIKeyQHRWMPVWQHPCPC-BZPFSVCFSA-N
MW590.80 g/mol
LogP4.86
Rot. Bonds3

About (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one

(1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one (PubChem CID 11135681) has the molecular formula C34H54O8 and a molecular weight of 590.80 g/mol. Its IUPAC name is (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one.

Molecular Properties

Compound Name(1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one
PubChem CID11135681
Molecular FormulaC34H54O8
Molecular Weight590.80 g/mol
Exact Mass590.38
IUPAC Name(1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one
SMILESCO[C@H]1[C@@H](O)[C@@]2(O)/C(CO)=C/C=C/[C@H](C)C/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C34H54O8/c1-20(2)29-23(5)13-14-33(42-29)18-27-17-26(41-33)12-11-22(4)15-21(3)9-8-10-25(19-35)34(38)28(32(37)40-27)16-24(6)30(39-7)31(34)36/h8-11,20-21,23-24,26-31,35-36,38H,12-19H2,1-7H3/b9-8+,22-11+,25-10+/t21-,23-,24-,26+,27-,28-,29+,30+,31+,33+,34+/m0/s1
InChIKeyQHRWMPVWQHPCPC-BZPFSVCFSA-N
XLogP4.86
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.80
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one with MolForge

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Related Compounds

(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21S,22S,24S)-24-hydroxy-5',11,13,22-tetramethyl-6'-propan-2-yl-21-tri(propan-2-yl)silyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16-triene-6,2'-oxane]-2-one
CID 10952652
(1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
CID 102059810
ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate
CID 177410571
6'-ethyl-24-hydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 85136665
(10E,14E,16E)-6'-ethyl-24-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
CID 10896838
(10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 11307489
6'-ethyl-9-hydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
CID 163051242
(1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 177449968
(4S,5'S,6R,6'R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 71084031
(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
CID 177449200
(4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one
CID 162845864
(1R,4S,5'S,6R,6'R,8R,10Z,13R,20R,21Z,24S)-6'-ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 171666446

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one?
The IUPAC name of (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one (CID 11135681) is (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one.
What is the SMILES notation for (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one?
The canonical SMILES for (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one is CO[C@H]1[C@@H](O)[C@@]2(O)/C(CO)=C/C=C/[C@H](C)C/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]2C[C@@H]1C.
What is the InChIKey of (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one?
The InChIKey is QHRWMPVWQHPCPC-BZPFSVCFSA-N. The full InChI is InChI=1S/C34H54O8/c1-20(2)29-23(5)13-14-33(42-29)18-27-17-26(41-33)12-11-22(4)15-21(3)9-8-10-25(19-35)34(38)28(32(37)40-27)16-24(6)30(39-7)31(34)36/h8-11,20-21,23-24,26-31,35-36,38H,12-19H2,1-7H3/b9-8+,22-11+,25-10+/t21-,23-,24-,26+,27-,28-,29+,30+,31+,33+,34+/m0/s1.
What are the key properties of (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one?
(1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one has a molecular weight of 590.80 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one is sourced from PubChem (CID 11135681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).