(1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione

C42H56O4 — CID 162908486

IUPAC(1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione
SMILESC=C(C)[C@H]1CC[C@H](C)[C@]23CC=C(C)[C@@]2(C1)Oc1cc2c(c(C)c1O3)C(=O)C[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3CCC(=O)C[C@]3(C)CC[C@]12C
InChIInChI=1S/C42H56O4/c1-24(2)28-11-10-25(3)41-15-14-26(4)42(41,22-28)45-32-20-30-35(27(5)36(32)46-41)31(44)21-34-38(30,7)17-19-39(8)33-13-12-29(43)23-37(33,6)16-18-40(34,39)9/h14,20,25,28,33-34H,1,10-13,15-19,21-23H2,2-9H3/t25-,28-,33-,34+,37-,38-,39-,40+,41+,42+/m0/s1
InChIKeyBFMIALGEXJWOGF-LIIFAHISSA-N
MW624.91 g/mol
LogP10.04
Rot. Bonds1

About (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione

(1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione (PubChem CID 162908486) has the molecular formula C42H56O4 and a molecular weight of 624.91 g/mol. Its IUPAC name is (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione.

Molecular Properties

Compound Name(1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione
PubChem CID162908486
Molecular FormulaC42H56O4
Molecular Weight624.91 g/mol
Exact Mass624.42
IUPAC Name(1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione
SMILESC=C(C)[C@H]1CC[C@H](C)[C@]23CC=C(C)[C@@]2(C1)Oc1cc2c(c(C)c1O3)C(=O)C[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3CCC(=O)C[C@]3(C)CC[C@]12C
InChIInChI=1S/C42H56O4/c1-24(2)28-11-10-25(3)41-15-14-26(4)42(41,22-28)45-32-20-30-35(27(5)36(32)46-41)31(44)21-34-38(30,7)17-19-39(8)33-13-12-29(43)23-37(33,6)16-18-40(34,39)9/h14,20,25,28,33-34H,1,10-13,15-19,21-23H2,2-9H3/t25-,28-,33-,34+,37-,38-,39-,40+,41+,42+/m0/s1
InChIKeyBFMIALGEXJWOGF-LIIFAHISSA-N
XLogP10.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.91
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione with MolForge

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Related Compounds

6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaen-13-one
CID 73316439
methyl 6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate
CID 72754651
methyl (1S,6R,9S,10R,12R,15S,18S,26S,27R,30S)-6,9,12,15,18,23,27,32-octamethyl-21-oxo-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,19,22,32-pentaene-12-carboxylate
CID 163037644
methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate
CID 162818362
methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate
CID 162951943
(4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 176717300
(3S,5R,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 42608177
(6R,8R,11R)-2,2,11-trimethyl-8-prop-1-en-2-yl-1-azaspiro[5.5]undecan-4-one
CID 11747033
(4R,5S,6R,9R)-2,4,6-trimethyl-9-prop-1-en-2-yl-1-oxa-3-azaspiro[4.5]dec-2-ene
CID 10262949
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid
CID 129067073
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione?
The IUPAC name of (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione (CID 162908486) is (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione.
What is the SMILES notation for (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione?
The canonical SMILES for (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione is C=C(C)[C@H]1CC[C@H](C)[C@]23CC=C(C)[C@@]2(C1)Oc1cc2c(c(C)c1O3)C(=O)C[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3CCC(=O)C[C@]3(C)CC[C@]12C.
What is the InChIKey of (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione?
The InChIKey is BFMIALGEXJWOGF-LIIFAHISSA-N. The full InChI is InChI=1S/C42H56O4/c1-24(2)28-11-10-25(3)41-15-14-26(4)42(41,22-28)45-32-20-30-35(27(5)36(32)46-41)31(44)21-34-38(30,7)17-19-39(8)33-13-12-29(43)23-37(33,6)16-18-40(34,39)9/h14,20,25,28,33-34H,1,10-13,15-19,21-23H2,2-9H3/t25-,28-,33-,34+,37-,38-,39-,40+,41+,42+/m0/s1.
What are the key properties of (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione?
(1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione has a molecular weight of 624.91 g/mol, XLogP of 10.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione is sourced from PubChem (CID 162908486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).